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

C26H26BrIN4O — CID 18729811

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide
SMILESNCC1CCCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(I)ccc23)C1
InChIInChI=1S/C26H26BrIN4O/c27-17-4-7-23-20(9-17)22(14-30-23)25-11-21(19-6-5-18(28)10-24(19)32-25)26(33)31-13-16-3-1-2-15(8-16)12-29/h4-7,9-11,14-16,30H,1-3,8,12-13,29H2,(H,31,33)
InChIKeyDTWKUFUSBNQWPT-UHFFFAOYSA-N
MW617.33 g/mol
LogP6.25
Rot. Bonds5

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

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide (PubChem CID 18729811) has the molecular formula C26H26BrIN4O and a molecular weight of 617.33 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide
PubChem CID18729811
Molecular FormulaC26H26BrIN4O
Molecular Weight617.33 g/mol
Exact Mass616.03
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide
SMILESNCC1CCCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(I)ccc23)C1
InChIInChI=1S/C26H26BrIN4O/c27-17-4-7-23-20(9-17)22(14-30-23)25-11-21(19-6-5-18(28)10-24(19)32-25)26(33)31-13-16-3-1-2-15(8-16)12-29/h4-7,9-11,14-16,30H,1-3,8,12-13,29H2,(H,31,33)
InChIKeyDTWKUFUSBNQWPT-UHFFFAOYSA-N
XLogP6.25
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.33
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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)-6,7-dimethylquinoline-4-carboxamide
CID 18729805
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729868
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-iodoquinoline-4-carboxamide
CID 18729865
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1-methylindol-3-yl)-6-iodoquinoline-4-carboxamide
CID 18729870
N-[[4-[(3-aminopropanoylamino)methyl]phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729849
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
7-bromo-2-methyl-N-(piperidin-3-ylmethyl)quinoline-4-carboxamide
CID 119462915
[2-(5-bromo-1H-indol-3-yl)-6-iodoquinolin-4-yl]methanol
CID 18729517
2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 59930142
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)-8-fluoroquinoline-4-carboxamide
CID 18729776

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide (CID 18729811) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide is NCC1CCCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3cc(I)ccc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide?
The InChIKey is DTWKUFUSBNQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrIN4O/c27-17-4-7-23-20(9-17)22(14-30-23)25-11-21(19-6-5-18(28)10-24(19)32-25)26(33)31-13-16-3-1-2-15(8-16)12-29/h4-7,9-11,14-16,30H,1-3,8,12-13,29H2,(H,31,33).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide has a molecular weight of 617.33 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-7-iodoquinoline-4-carboxamide is sourced from PubChem (CID 18729811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).