1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C111H120Br4ClN11O13 — CID 158673372

IUPAC1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=C(CCC)C(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCOC(C(C)C)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Br)cc(C)cc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C32H36BrN3O4.C28H27Br2N3O3.C26H32BrN3O4.C25H25ClN2O2/c1-5-7-20(2)31(38)35-16-22(17-35)14-25(37)19-36-21(3)30(27-15-24(33)10-11-28(27)36)32(39)34-13-12-26-23(18-34)8-6-9-29(26)40-4;1-3-27(35)33-12-18(13-33)10-21(34)15-32-16-24(23-11-20(29)4-5-26(23)32)28(36)31-7-6-22-19(14-31)8-17(2)9-25(22)30;1-5-24(32)29-12-18(13-29)10-20(31)14-30-17(4)25(21-11-19(27)6-7-22(21)30)26(33)28-8-9-34-23(15-28)16(2)3;1-4-24(30)27-13-18(14-27)11-20(29)15-28-17(3)25(21-8-6-5-7-16(21)2)22-12-19(26)9-10-23(22)28/h6,8-11,15,22H,2,5,7,12-14,16-19H2,1,3-4H3;3-5,8-9,11,16,18H,1,6-7,10,12-15H2,2H3;5-7,11,16,18,23H,1,8-10,12-15H2,2-4H3;4-10,12,18H,1,11,13-15H2,2-3H3
InChIKeyIEFJYJDNILPTEW-UHFFFAOYSA-N
MW2171.31 g/mol
LogP19.97
Rot. Bonds28

About 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 158673372) has the molecular formula C111H120Br4ClN11O13 and a molecular weight of 2171.31 g/mol. Its IUPAC name is 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID158673372
Molecular FormulaC111H120Br4ClN11O13
Molecular Weight2171.31 g/mol
Exact Mass2165.55
IUPAC Name1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=C(CCC)C(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCOC(C(C)C)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Br)cc(C)cc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C32H36BrN3O4.C28H27Br2N3O3.C26H32BrN3O4.C25H25ClN2O2/c1-5-7-20(2)31(38)35-16-22(17-35)14-25(37)19-36-21(3)30(27-15-24(33)10-11-28(27)36)32(39)34-13-12-26-23(18-34)8-6-9-29(26)40-4;1-3-27(35)33-12-18(13-33)10-21(34)15-32-16-24(23-11-20(29)4-5-26(23)32)28(36)31-7-6-22-19(14-31)8-17(2)9-25(22)30;1-5-24(32)29-12-18(13-29)10-20(31)14-30-17(4)25(21-11-19(27)6-7-22(21)30)26(33)28-8-9-34-23(15-28)16(2)3;1-4-24(30)27-13-18(14-27)11-20(29)15-28-17(3)25(21-8-6-5-7-16(21)2)22-12-19(26)9-10-23(22)28/h6,8-11,15,22H,2,5,7,12-14,16-19H2,1,3-4H3;3-5,8-9,11,16,18H,1,6-7,10,12-15H2,2H3;5-7,11,16,18,23H,1,8-10,12-15H2,2-4H3;4-10,12,18H,1,11,13-15H2,2-3H3
InChIKeyIEFJYJDNILPTEW-UHFFFAOYSA-N
XLogP19.97
TPSA248.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002171.31
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 158673372) is 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=C(CCC)C(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCOC(C(C)C)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Br)cc(C)cc4C3)c3cc(Br)ccc32)C1.
What is the InChIKey of 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is IEFJYJDNILPTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O4.C28H27Br2N3O3.C26H32BrN3O4.C25H25ClN2O2/c1-5-7-20(2)31(38)35-16-22(17-35)14-25(37)19-36-21(3)30(27-15-24(33)10-11-28(27)36)32(39)34-13-12-26-23(18-34)8-6-9-29(26)40-4;1-3-27(35)33-12-18(13-33)10-21(34)15-32-16-24(23-11-20(29)4-5-26(23)32)28(36)31-7-6-22-19(14-31)8-17(2)9-25(22)30;1-5-24(32)29-12-18(13-29)10-20(31)14-30-17(4)25(21-11-19(27)6-7-22(21)30)26(33)28-8-9-34-23(15-28)16(2)3;1-4-24(30)27-13-18(14-27)11-20(29)15-28-17(3)25(21-8-6-5-7-16(21)2)22-12-19(26)9-10-23(22)28/h6,8-11,15,22H,2,5,7,12-14,16-19H2,1,3-4H3;3-5,8-9,11,16,18H,1,6-7,10,12-15H2,2H3;5-7,11,16,18,23H,1,8-10,12-15H2,2-4H3;4-10,12,18H,1,11,13-15H2,2-3H3.
What are the key properties of 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 2171.31 g/mol, XLogP of 19.97, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[3-[3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-2-oxopropyl]azetidin-1-yl]-2-methylidenepentan-1-one;1-[5-bromo-2-methyl-3-(2-propan-2-ylmorpholine-4-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 158673372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).