N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide

C27H22BrIN4O — CID 18729833

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NCc3cccc(CN)c3)c3ccc(I)cc3n2)c2cc(Br)ccc21
InChIInChI=1S/C27H22BrIN4O/c1-33-15-23(21-10-18(28)5-8-26(21)33)25-12-22(20-7-6-19(29)11-24(20)32-25)27(34)31-14-17-4-2-3-16(9-17)13-30/h2-12,15H,13-14,30H2,1H3,(H,31,34)
InChIKeyBUHOUXJBCQIAOG-UHFFFAOYSA-N
MW625.31 g/mol
LogP6.15
Rot. Bonds5

About N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide (PubChem CID 18729833) has the molecular formula C27H22BrIN4O and a molecular weight of 625.31 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide
PubChem CID18729833
Molecular FormulaC27H22BrIN4O
Molecular Weight625.31 g/mol
Exact Mass624.00
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NCc3cccc(CN)c3)c3ccc(I)cc3n2)c2cc(Br)ccc21
InChIInChI=1S/C27H22BrIN4O/c1-33-15-23(21-10-18(28)5-8-26(21)33)25-12-22(20-7-6-19(29)11-24(20)32-25)27(34)31-14-17-4-2-3-16(9-17)13-30/h2-12,15H,13-14,30H2,1H3,(H,31,34)
InChIKeyBUHOUXJBCQIAOG-UHFFFAOYSA-N
XLogP6.15
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.31
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)quinoline-4-carboxamide
CID 18729956
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide
CID 18729870
2-(5-bromo-1-methylindol-3-yl)-7-chloro-N-methyl-N-[2-(methylamino)ethyl]quinoline-4-carboxamide
CID 18729561
2-(2-methylphenyl)-N-[[3-[[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5107909
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-iodo-2-quinolin-3-ylquinoline-4-carboxamide
CID 18729976
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-thiophen-3-ylquinoline-4-carboxamide
CID 18729972
2-(4-methoxyphenyl)-N-[[3-[[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5101494
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729975
6-bromo-2-(4-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1023165
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide
CID 18729811
N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729849

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide (CID 18729833) is N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide is Cn1cc(-c2cc(C(=O)NCc3cccc(CN)c3)c3ccc(I)cc3n2)c2cc(Br)ccc21.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide?
The InChIKey is BUHOUXJBCQIAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrIN4O/c1-33-15-23(21-10-18(28)5-8-26(21)33)25-12-22(20-7-6-19(29)11-24(20)32-25)27(34)31-14-17-4-2-3-16(9-17)13-30/h2-12,15H,13-14,30H2,1H3,(H,31,34).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide has a molecular weight of 625.31 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-7-iodoquinoline-4-carboxamide is sourced from PubChem (CID 18729833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).