5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide

C23H21BrClFN4O3 — CID 155644306

IUPAC5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(Br)cc12
InChIInChI=1S/C23H21BrClFN4O3/c24-14-4-7-19-16(8-14)17(23(27)33)10-29(19)12-21(32)30(15-5-6-15)11-20(31)28-9-13-2-1-3-18(25)22(13)26/h1-4,7-8,10,15H,5-6,9,11-12H2,(H2,27,33)(H,28,31)
InChIKeyNDSYRRSYTPBGHW-UHFFFAOYSA-N
MW535.80 g/mol
LogP3.60
Rot. Bonds8

About 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide

5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide (PubChem CID 155644306) has the molecular formula C23H21BrClFN4O3 and a molecular weight of 535.80 g/mol. Its IUPAC name is 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide
PubChem CID155644306
Molecular FormulaC23H21BrClFN4O3
Molecular Weight535.80 g/mol
Exact Mass534.05
IUPAC Name5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(Br)cc12
InChIInChI=1S/C23H21BrClFN4O3/c24-14-4-7-19-16(8-14)17(23(27)33)10-29(19)12-21(32)30(15-5-6-15)11-20(31)28-9-13-2-1-3-18(25)22(13)26/h1-4,7-8,10,15H,5-6,9,11-12H2,(H2,27,33)(H,28,31)
InChIKeyNDSYRRSYTPBGHW-UHFFFAOYSA-N
XLogP3.60
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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5-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72704299
2-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630440
2-[5-bromo-3-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630461
2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630683
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
CID 146630701
N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
CID 146630731
2-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630905
2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631214
1-(4-bromophenyl)-N-[7-(hydroxyamino)-7-oxoheptyl]indole-3-carboxamide
CID 44299085

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide (CID 155644306) is 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide is NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is NDSYRRSYTPBGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClFN4O3/c24-14-4-7-19-16(8-14)17(23(27)33)10-29(19)12-21(32)30(15-5-6-15)11-20(31)28-9-13-2-1-3-18(25)22(13)26/h1-4,7-8,10,15H,5-6,9,11-12H2,(H2,27,33)(H,28,31).
What are the key properties of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide?
5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 535.80 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 155644306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).