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

C26H27BrN4O — CID 18729868

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
SMILESNCC1CCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1
InChIInChI=1S/C26H27BrN4O/c27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h1-4,9-12,15-17,29H,5-8,13-14,28H2,(H,30,32)
InChIKeyIOOXJKMFVKIWPM-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.64
Rot. Bonds5

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

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide (PubChem CID 18729868) has the molecular formula C26H27BrN4O and a molecular weight of 491.43 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
PubChem CID18729868
Molecular FormulaC26H27BrN4O
Molecular Weight491.43 g/mol
Exact Mass490.14
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
SMILESNCC1CCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1
InChIInChI=1S/C26H27BrN4O/c27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h1-4,9-12,15-17,29H,5-8,13-14,28H2,(H,30,32)
InChIKeyIOOXJKMFVKIWPM-UHFFFAOYSA-N
XLogP5.64
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide
CID 18729865
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide
CID 18729811
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide
CID 18729807
N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729849
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6,7-dimethylquinoline-4-carboxamide
CID 18729805
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
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
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
(3-aminopyrrolidin-1-yl)-[2-(5-bromo-1H-indol-3-yl)quinolin-4-yl]methanone
CID 18729636
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide
CID 143825980
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729975

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide (CID 18729868) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide is NCC1CCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
The InChIKey is IOOXJKMFVKIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O/c27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h1-4,9-12,15-17,29H,5-8,13-14,28H2,(H,30,32).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide has a molecular weight of 491.43 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 18729868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).