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

C26H26BrIN4O — CID 18729807

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide
SMILESNCC1CCCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(I)cc23)C1
InChIInChI=1S/C26H26BrIN4O/c27-17-4-6-23-19(9-17)22(14-30-23)25-11-21(20-10-18(28)5-7-24(20)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)
InChIKeyMLCHJLZFMYYAPU-UHFFFAOYSA-N
MW617.33 g/mol
LogP6.25
Rot. Bonds5

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

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide (PubChem CID 18729807) 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)-6-iodoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide
PubChem CID18729807
Molecular FormulaC26H26BrIN4O
Molecular Weight617.33 g/mol
Exact Mass616.03
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide
SMILESNCC1CCCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(I)cc23)C1
InChIInChI=1S/C26H26BrIN4O/c27-17-4-6-23-19(9-17)22(14-30-23)25-11-21(20-10-18(28)5-7-24(20)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)
InChIKeyMLCHJLZFMYYAPU-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)-6-iodoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
[2-(5-bromo-1H-indol-3-yl)-6-iodoquinolin-4-yl]methanol
CID 18729517
N-[[4-(aminomethyl)phenyl]methyl]-6-bromo-2-(5-chloro-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729975
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide
CID 18729915
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
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(dimethylamino)prop-1-ynyl]quinoline-4-carboxamide;cyclohexane
CID 157400331
2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 59930142

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide (CID 18729807) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide is NCC1CCCC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(I)cc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-iodoquinoline-4-carboxamide?
The InChIKey is MLCHJLZFMYYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrIN4O/c27-17-4-6-23-19(9-17)22(14-30-23)25-11-21(20-10-18(28)5-7-24(20)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)-6-iodoquinoline-4-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-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)-6-iodoquinoline-4-carboxamide is sourced from PubChem (CID 18729807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).