N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide

C27H28BrIN4O — CID 18729870

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NCC3CCC(CN)CC3)c3cc(I)ccc3n2)c2cc(Br)ccc21
InChIInChI=1S/C27H28BrIN4O/c1-33-15-23(21-10-18(28)6-9-26(21)33)25-12-22(20-11-19(29)7-8-24(20)32-25)27(34)31-14-17-4-2-16(13-30)3-5-17/h6-12,15-17H,2-5,13-14,30H2,1H3,(H,31,34)
InChIKeyGAQKOEJCSIWTOT-UHFFFAOYSA-N
MW631.36 g/mol
LogP6.26
Rot. Bonds5

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

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide (PubChem CID 18729870) has the molecular formula C27H28BrIN4O and a molecular weight of 631.36 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide
PubChem CID18729870
Molecular FormulaC27H28BrIN4O
Molecular Weight631.36 g/mol
Exact Mass630.05
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NCC3CCC(CN)CC3)c3cc(I)ccc3n2)c2cc(Br)ccc21
InChIInChI=1S/C27H28BrIN4O/c1-33-15-23(21-10-18(28)6-9-26(21)33)25-12-22(20-11-19(29)7-8-24(20)32-25)27(34)31-14-17-4-2-16(13-30)3-5-17/h6-12,15-17H,2-5,13-14,30H2,1H3,(H,31,34)
InChIKeyGAQKOEJCSIWTOT-UHFFFAOYSA-N
XLogP6.26
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.36
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide (CID 18729870) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide is Cn1cc(-c2cc(C(=O)NCC3CCC(CN)CC3)c3cc(I)ccc3n2)c2cc(Br)ccc21.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide?
The InChIKey is GAQKOEJCSIWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrIN4O/c1-33-15-23(21-10-18(28)6-9-26(21)33)25-12-22(20-11-19(29)7-8-24(20)32-25)27(34)31-14-17-4-2-16(13-30)3-5-17/h6-12,15-17H,2-5,13-14,30H2,1H3,(H,31,34).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide has a molecular weight of 631.36 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide is sourced from PubChem (CID 18729870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).