N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide

C26H25BrClIN4O — CID 18729865

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide
SMILESNCC1CCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(Cl)c(I)cc23)CC1
InChIInChI=1S/C26H25BrClIN4O/c27-16-5-6-23-17(7-16)20(13-31-23)24-9-19(18-8-22(29)21(28)10-25(18)33-24)26(34)32-12-15-3-1-14(11-30)2-4-15/h5-10,13-15,31H,1-4,11-12,30H2,(H,32,34)
InChIKeyUYUKIAIZUSNYJA-UHFFFAOYSA-N
MW651.77 g/mol
LogP6.90
Rot. Bonds5

About N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide (PubChem CID 18729865) has the molecular formula C26H25BrClIN4O and a molecular weight of 651.77 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide
PubChem CID18729865
Molecular FormulaC26H25BrClIN4O
Molecular Weight651.77 g/mol
Exact Mass649.99
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide
SMILESNCC1CCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(Cl)c(I)cc23)CC1
InChIInChI=1S/C26H25BrClIN4O/c27-16-5-6-23-17(7-16)20(13-31-23)24-9-19(18-8-22(29)21(28)10-25(18)33-24)26(34)32-12-15-3-1-14(11-30)2-4-15/h5-10,13-15,31H,1-4,11-12,30H2,(H,32,34)
InChIKeyUYUKIAIZUSNYJA-UHFFFAOYSA-N
XLogP6.90
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729868
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide
CID 18729807
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)-6,7-dimethylquinoline-4-carboxamide
CID 18729805
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide
CID 18729870
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729975
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide
CID 18729768
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide
CID 18729770
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-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-8-fluoroquinoline-4-carboxamide
CID 18729776
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)-6-(trifluoromethyl)quinoline-4-carboxamide
CID 18729915

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide (CID 18729865) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide is NCC1CCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(Cl)c(I)cc23)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide?
The InChIKey is UYUKIAIZUSNYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClIN4O/c27-16-5-6-23-17(7-16)20(13-31-23)24-9-19(18-8-22(29)21(28)10-25(18)33-24)26(34)32-12-15-3-1-14(11-30)2-4-15/h5-10,13-15,31H,1-4,11-12,30H2,(H,32,34).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide has a molecular weight of 651.77 g/mol, XLogP of 6.90, 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)-7-chloro-6-iodoquinoline-4-carboxamide is sourced from PubChem (CID 18729865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).