4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine

C31H42N4O2 — CID 166691521

IUPAC4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
SMILESCc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C31H42N4O2/c1-22-6-5-9-24(18-22)28(16-17-33-26-12-10-25(32)11-13-26)30-21-34(20-23-7-3-2-4-8-23)31-15-14-27(35(36)37)19-29(30)31/h5-6,9,14-15,18-19,21,23,25-26,28,33H,2-4,7-8,10-13,16-17,20,32H2,1H3
InChIKeyCYIMEBCHCLGKQK-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.82
Rot. Bonds9

About 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine

4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine (PubChem CID 166691521) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
PubChem CID166691521
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
SMILESCc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C31H42N4O2/c1-22-6-5-9-24(18-22)28(16-17-33-26-12-10-25(32)11-13-26)30-21-34(20-23-7-3-2-4-8-23)31-15-14-27(35(36)37)19-29(30)31/h5-6,9,14-15,18-19,21,23,25-26,28,33H,2-4,7-8,10-13,16-17,20,32H2,1H3
InChIKeyCYIMEBCHCLGKQK-UHFFFAOYSA-N
XLogP6.82
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane
CID 159488727
N-[3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579745
3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride
CID 158568536
N-[3-[1-(cyclohexylmethyl)-5-(2-methoxyphenyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579624
1-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine;methane
CID 160945637
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine
CID 142579399
4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
CID 166691451
tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
CID 142579324
N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579439
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine (CID 166691521) is 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine is Cc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine?
The InChIKey is CYIMEBCHCLGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-22-6-5-9-24(18-22)28(16-17-33-26-12-10-25(32)11-13-26)30-21-34(20-23-7-3-2-4-8-23)31-15-14-27(35(36)37)19-29(30)31/h5-6,9,14-15,18-19,21,23,25-26,28,33H,2-4,7-8,10-13,16-17,20,32H2,1H3.
What are the key properties of 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine?
4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine has a molecular weight of 502.70 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 166691521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).