1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate

C97H101Br3ClN11O14 — CID 157242660

IUPAC1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)OC)cc3cc(Br)ccc32)C1
InChIInChI=1S/C32H34ClN3O4.C30H32BrN3O4.C18H18BrN3O4.C17H17BrN2O2/c1-4-28(38)35-15-20(16-35)13-24(37)18-36-30-19(2)12-23(33)14-26(30)29(31(36)21-8-9-21)32(39)34-11-10-25-22(17-34)6-5-7-27(25)40-3;1-5-27(36)33-14-20(15-33)12-23(35)17-34-19(3)28(25-13-22(31)11-18(2)29(25)34)30(37)32-10-9-24-21(16-32)7-6-8-26(24)38-4;1-3-17(24)21-8-13(9-21)20-16(23)10-22-14-5-4-12(19)6-11(14)7-15(22)18(25)26-2;1-2-17(22)20-9-12(10-20)7-15(21)11-19-6-5-13-8-14(18)3-4-16(13)19/h4-7,12,14,20-21H,1,8-11,13,15-18H2,2-3H3;5-8,11,13,20H,1,9-10,12,14-17H2,2-4H3;3-7,13H,1,8-10H2,2H3,(H,20,23);2-6,8,12H,1,7,9-11H2
InChIKeyAVJSVDXJEKTTCB-UHFFFAOYSA-N
MW1920.10 g/mol
LogP14.83
Rot. Bonds25

About 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate

1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate (PubChem CID 157242660) has the molecular formula C97H101Br3ClN11O14 and a molecular weight of 1920.10 g/mol. Its IUPAC name is 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate.

Molecular Properties

Compound Name1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate
PubChem CID157242660
Molecular FormulaC97H101Br3ClN11O14
Molecular Weight1920.10 g/mol
Exact Mass1915.48
IUPAC Name1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)OC)cc3cc(Br)ccc32)C1
InChIInChI=1S/C32H34ClN3O4.C30H32BrN3O4.C18H18BrN3O4.C17H17BrN2O2/c1-4-28(38)35-15-20(16-35)13-24(37)18-36-30-19(2)12-23(33)14-26(30)29(31(36)21-8-9-21)32(39)34-11-10-25-22(17-34)6-5-7-27(25)40-3;1-5-27(36)33-14-20(15-33)12-23(35)17-34-19(3)28(25-13-22(31)11-18(2)29(25)34)30(37)32-10-9-24-21(16-32)7-6-8-26(24)38-4;1-3-17(24)21-8-13(9-21)20-16(23)10-22-14-5-4-12(19)6-11(14)7-15(22)18(25)26-2;1-2-17(22)20-9-12(10-20)7-15(21)11-19-6-5-13-8-14(18)3-4-16(13)19/h4-7,12,14,20-21H,1,8-11,13,15-18H2,2-3H3;5-8,11,13,20H,1,9-10,12,14-17H2,2-4H3;3-7,13H,1,8-10H2,2H3,(H,20,23);2-6,8,12H,1,7,9-11H2
InChIKeyAVJSVDXJEKTTCB-UHFFFAOYSA-N
XLogP14.83
TPSA266.65 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.10
LogP ≤ 514.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate?
The IUPAC name of 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate (CID 157242660) is 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate.
What is the SMILES notation for 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate?
The canonical SMILES for 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)OC)cc3cc(Br)ccc32)C1.
What is the InChIKey of 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate?
The InChIKey is AVJSVDXJEKTTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4.C30H32BrN3O4.C18H18BrN3O4.C17H17BrN2O2/c1-4-28(38)35-15-20(16-35)13-24(37)18-36-30-19(2)12-23(33)14-26(30)29(31(36)21-8-9-21)32(39)34-11-10-25-22(17-34)6-5-7-27(25)40-3;1-5-27(36)33-14-20(15-33)12-23(35)17-34-19(3)28(25-13-22(31)11-18(2)29(25)34)30(37)32-10-9-24-21(16-32)7-6-8-26(24)38-4;1-3-17(24)21-8-13(9-21)20-16(23)10-22-14-5-4-12(19)6-11(14)7-15(22)18(25)26-2;1-2-17(22)20-9-12(10-20)7-15(21)11-19-6-5-13-8-14(18)3-4-16(13)19/h4-7,12,14,20-21H,1,8-11,13,15-18H2,2-3H3;5-8,11,13,20H,1,9-10,12,14-17H2,2-4H3;3-7,13H,1,8-10H2,2H3,(H,20,23);2-6,8,12H,1,7,9-11H2.
What are the key properties of 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate?
1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate has a molecular weight of 1920.10 g/mol, XLogP of 14.83, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxylate is sourced from PubChem (CID 157242660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).