N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide

C26H20BrClN4O — CID 18729975

IUPACN-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Cl)cc34)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C26H20BrClN4O/c27-17-5-7-24-19(9-17)21(26(33)31-13-16-3-1-15(12-29)2-4-16)11-25(32-24)22-14-30-23-8-6-18(28)10-20(22)23/h1-11,14,30H,12-13,29H2,(H,31,33)
InChIKeyHYWBDHRFQVVFRZ-UHFFFAOYSA-N
MW519.83 g/mol
LogP6.19
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide (PubChem CID 18729975) has the molecular formula C26H20BrClN4O and a molecular weight of 519.83 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
PubChem CID18729975
Molecular FormulaC26H20BrClN4O
Molecular Weight519.83 g/mol
Exact Mass518.05
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Cl)cc34)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C26H20BrClN4O/c27-17-5-7-24-19(9-17)21(26(33)31-13-16-3-1-15(12-29)2-4-16)11-25(32-24)22-14-30-23-8-6-18(28)10-20(22)23/h1-11,14,30H,12-13,29H2,(H,31,33)
InChIKeyHYWBDHRFQVVFRZ-UHFFFAOYSA-N
XLogP6.19
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide
CID 18729915
N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729849
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]-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-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide
CID 18729899
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
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
CID 18729972
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-8-fluoroquinoline-4-carboxamide
CID 18729776
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729868
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 59930142
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide
CID 18729865

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide (CID 18729975) is N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide is NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Cl)cc34)nc3ccc(Br)cc23)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide?
The InChIKey is HYWBDHRFQVVFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O/c27-17-5-7-24-19(9-17)21(26(33)31-13-16-3-1-15(12-29)2-4-16)11-25(32-24)22-14-30-23-8-6-18(28)10-20(22)23/h1-11,14,30H,12-13,29H2,(H,31,33).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide has a molecular weight of 519.83 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 18729975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).