N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide

C29H26BrN5O2 — CID 18729849

IUPACN-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
SMILESNCCC(=O)NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1
InChIInChI=1S/C29H26BrN5O2/c30-20-9-10-25-22(13-20)24(17-32-25)27-14-23(21-3-1-2-4-26(21)35-27)29(37)34-16-19-7-5-18(6-8-19)15-33-28(36)11-12-31/h1-10,13-14,17,32H,11-12,15-16,31H2,(H,33,36)(H,34,37)
InChIKeyXPCUHBUKVYYKLL-UHFFFAOYSA-N
MW556.46 g/mol
LogP5.04
Rot. Bonds8

About N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide

N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide (PubChem CID 18729849) has the molecular formula C29H26BrN5O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
PubChem CID18729849
Molecular FormulaC29H26BrN5O2
Molecular Weight556.46 g/mol
Exact Mass555.13
IUPAC NameN-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
SMILESNCCC(=O)NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1
InChIInChI=1S/C29H26BrN5O2/c30-20-9-10-25-22(13-20)24(17-32-25)27-14-23(21-3-1-2-4-26(21)35-27)29(37)34-16-19-7-5-18(6-8-19)15-33-28(36)11-12-31/h1-10,13-14,17,32H,11-12,15-16,31H2,(H,33,36)(H,34,37)
InChIKeyXPCUHBUKVYYKLL-UHFFFAOYSA-N
XLogP5.04
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]quinoline-4-carboxamide
CID 161116274
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729975
N-[2-[2-aminoethyl-[2-[[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]amino]ethyl]amino]ethyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 54086913
2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 59930142
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729868
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide
CID 18729915
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide
CID 18729899
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-8-fluoroquinoline-4-carboxamide
CID 18729776
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane
CID 157400331
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)quinoline-4-carboxamide
CID 18729956
N-(2-aminoethyl)-3-(5-bromo-1H-indol-3-yl)naphthalene-1-carboxamide
CID 59950814
5-amino-1-[2-(1H-indol-3-yl)quinolin-4-yl]pentan-1-one
CID 59950817

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
The IUPAC name of N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide (CID 18729849) is N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide is NCCC(=O)NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)cc1.
What is the InChIKey of N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
The InChIKey is XPCUHBUKVYYKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O2/c30-20-9-10-25-22(13-20)24(17-32-25)27-14-23(21-3-1-2-4-26(21)35-27)29(37)34-16-19-7-5-18(6-8-19)15-33-28(36)11-12-31/h1-10,13-14,17,32H,11-12,15-16,31H2,(H,33,36)(H,34,37).
What are the key properties of N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide has a molecular weight of 556.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 18729849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).