N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane

About N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane (PubChem CID 157400331) has the molecular formula C37H40BrN5O and a molecular weight of 650.66 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane.

Molecular Properties

Compound Name	N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane
PubChem CID	157400331
Molecular Formula	C37H40BrN5O
Molecular Weight	650.66 g/mol
Exact Mass	649.24
IUPAC Name	N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane
SMILES	C1CCCCC1.CN(C)CC#Cc1ccc2nc(-c3c[nH]c4ccc(Br)cc34)cc(C(=O)NCc3ccc(CN)cc3)c2c1
InChI	InChI=1S/C31H28BrN5O.C6H12/c1-37(2)13-3-4-20-9-11-29-24(14-20)26(31(38)35-18-22-7-5-21(17-33)6-8-22)16-30(36-29)27-19-34-28-12-10-23(32)15-25(27)28;1-2-4-6-5-3-1/h5-12,14-16,19,34H,13,17-18,33H2,1-2H3,(H,35,38);1-6H2
InChIKey	BNBRMJAOBWSQCG-UHFFFAOYSA-N
XLogP	7.79
TPSA	87.04 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane (CID 157400331) is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane is C1CCCCC1.CN(C)CC#Cc1ccc2nc(-c3c[nH]c4ccc(Br)cc34)cc(C(=O)NCc3ccc(CN)cc3)c2c1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane?

The InChIKey is BNBRMJAOBWSQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN5O.C6H12/c1-37(2)13-3-4-20-9-11-29-24(14-20)26(31(38)35-18-22-7-5-21(17-33)6-8-22)16-30(36-29)27-19-34-28-12-10-23(32)15-25(27)28;1-2-4-6-5-3-1/h5-12,14-16,19,34H,13,17-18,33H2,1-2H3,(H,35,38);1-6H2.

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane?

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane has a molecular weight of 650.66 g/mol, XLogP of 7.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane is sourced from PubChem (CID 157400331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).