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

C31H44N4O2 — CID 159488727

IUPAC4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane
SMILESC.Cc1cccc(C(CCNC2CCC(N)CC2)c2cn(C3CCCCC3)c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C30H40N4O2.CH4/c1-21-6-5-7-22(18-21)27(16-17-32-24-12-10-23(31)11-13-24)29-20-33(25-8-3-2-4-9-25)30-15-14-26(34(35)36)19-28(29)30;/h5-7,14-15,18-20,23-25,27,32H,2-4,8-13,16-17,31H2,1H3;1H4
InChIKeyLXXKDAQABPCDEV-UHFFFAOYSA-N
MW504.72 g/mol
LogP7.38
Rot. Bonds8

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

4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane (PubChem CID 159488727) has the molecular formula C31H44N4O2 and a molecular weight of 504.72 g/mol. Its IUPAC name is 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane.

Molecular Properties

Compound Name4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane
PubChem CID159488727
Molecular FormulaC31H44N4O2
Molecular Weight504.72 g/mol
Exact Mass504.35
IUPAC Name4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane
SMILESC.Cc1cccc(C(CCNC2CCC(N)CC2)c2cn(C3CCCCC3)c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C30H40N4O2.CH4/c1-21-6-5-7-22(18-21)27(16-17-32-24-12-10-23(31)11-13-24)29-20-33(25-8-3-2-4-9-25)30-15-14-26(34(35)36)19-28(29)30;/h5-7,14-15,18-20,23-25,27,32H,2-4,8-13,16-17,31H2,1H3;1H4
InChIKeyLXXKDAQABPCDEV-UHFFFAOYSA-N
XLogP7.38
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 57.38
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'}

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Related Compounds

4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
CID 166691521
N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]piperidin-4-amine;hydrochloride
CID 162459838
4-[[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]amino]piperidine-1-carboxamide;hydrochloride
CID 162459953
3-N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,2,3-triamine
CID 142579326
N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine
CID 158039799
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
4-N-[3-cyclohexyl-3-(1-cyclohexyl-5-fluoroindol-3-yl)propyl]cyclohexane-1,4-diamine
CID 158062201
4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
CID 166691451
N-[3-[1-(cyclohexylmethyl)-5-(2-methoxyphenyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579624
N-[3-(1-cyclohexylindol-3-yl)-4-(3-methylphenyl)butyl]piperidin-4-amine;methane
CID 157117913
N-(1-acetylpiperidin-4-yl)-N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]acetamide
CID 142579457

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane?
The IUPAC name of 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane (CID 159488727) is 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane.
What is the SMILES notation for 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane?
The canonical SMILES for 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane is C.Cc1cccc(C(CCNC2CCC(N)CC2)c2cn(C3CCCCC3)c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane?
The InChIKey is LXXKDAQABPCDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2.CH4/c1-21-6-5-7-22(18-21)27(16-17-32-24-12-10-23(31)11-13-24)29-20-33(25-8-3-2-4-9-25)30-15-14-26(34(35)36)19-28(29)30;/h5-7,14-15,18-20,23-25,27,32H,2-4,8-13,16-17,31H2,1H3;1H4.
What are the key properties of 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane?
4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane has a molecular weight of 504.72 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane is sourced from PubChem (CID 159488727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).