1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C92H92Br2ClF3N14O15 — CID 160630922

IUPAC1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(Br)c3cc([N+](=O)[O-])ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C29H29BrF3N5O3.C29H30ClN3O4.C17H16BrN3O4.C17H17N3O4/c1-3-26(40)37-15-19(16-37)12-22(39)17-38-18(2)27(23-13-21(30)5-6-24(23)38)28(41)36-10-8-35(9-11-36)25-7-4-20(14-34-25)29(31,32)33;1-4-27(35)32-14-19(15-32)12-22(34)17-33-18(2)28(24-13-21(30)8-9-25(24)33)29(36)31-11-10-23-20(16-31)6-5-7-26(23)37-3;1-2-17(23)20-7-11(8-20)5-13(22)9-19-10-15(18)14-6-12(21(24)25)3-4-16(14)19;1-2-17(22)19-9-12(10-19)7-15(21)11-18-6-5-13-8-14(20(23)24)3-4-16(13)18/h3-7,13-14,19H,1,8-12,15-17H2,2H3;4-9,13,19H,1,10-12,14-17H2,2-3H3;2-4,6,10-11H,1,5,7-9H2;2-6,8,12H,1,7,9-11H2
InChIKeyAHHHKKKIZIMACF-UHFFFAOYSA-N
MW1886.09 g/mol
LogP14.17
Rot. Bonds26

About 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 160630922) has the molecular formula C92H92Br2ClF3N14O15 and a molecular weight of 1886.09 g/mol. Its IUPAC name is 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID160630922
Molecular FormulaC92H92Br2ClF3N14O15
Molecular Weight1886.09 g/mol
Exact Mass1882.49
IUPAC Name1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(Br)c3cc([N+](=O)[O-])ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C29H29BrF3N5O3.C29H30ClN3O4.C17H16BrN3O4.C17H17N3O4/c1-3-26(40)37-15-19(16-37)12-22(39)17-38-18(2)27(23-13-21(30)5-6-24(23)38)28(41)36-10-8-35(9-11-36)25-7-4-20(14-34-25)29(31,32)33;1-4-27(35)32-14-19(15-32)12-22(34)17-33-18(2)28(24-13-21(30)8-9-25(24)33)29(36)31-11-10-23-20(16-31)6-5-7-26(23)37-3;1-2-17(23)20-7-11(8-20)5-13(22)9-19-10-15(18)14-6-12(21(24)25)3-4-16(14)19;1-2-17(22)19-9-12(10-19)7-15(21)11-18-6-5-13-8-14(20(23)24)3-4-16(13)18/h3-7,13-14,19H,1,8-12,15-17H2,2H3;4-9,13,19H,1,10-12,14-17H2,2-3H3;2-4,6,10-11H,1,5,7-9H2;2-6,8,12H,1,7,9-11H2
InChIKeyAHHHKKKIZIMACF-UHFFFAOYSA-N
XLogP14.17
TPSA321.50 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.09
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 160630922) is 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(Br)c3cc([N+](=O)[O-])ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)C1.
What is the InChIKey of 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is AHHHKKKIZIMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrF3N5O3.C29H30ClN3O4.C17H16BrN3O4.C17H17N3O4/c1-3-26(40)37-15-19(16-37)12-22(39)17-38-18(2)27(23-13-21(30)5-6-24(23)38)28(41)36-10-8-35(9-11-36)25-7-4-20(14-34-25)29(31,32)33;1-4-27(35)32-14-19(15-32)12-22(34)17-33-18(2)28(24-13-21(30)8-9-25(24)33)29(36)31-11-10-23-20(16-31)6-5-7-26(23)37-3;1-2-17(23)20-7-11(8-20)5-13(22)9-19-10-15(18)14-6-12(21(24)25)3-4-16(14)19;1-2-17(22)19-9-12(10-19)7-15(21)11-18-6-5-13-8-14(20(23)24)3-4-16(13)18/h3-7,13-14,19H,1,8-12,15-17H2,2H3;4-9,13,19H,1,10-12,14-17H2,2-3H3;2-4,6,10-11H,1,5,7-9H2;2-6,8,12H,1,7,9-11H2.
What are the key properties of 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 1886.09 g/mol, XLogP of 14.17, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-bromo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 160630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).