(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate

C21H21N3O4 — CID 68849264

IUPAC(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)Oc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C21H21N3O4/c25-21(22-15-9-5-2-6-10-15)28-20-19(14-7-3-1-4-8-14)17-13-16(24(26)27)11-12-18(17)23-20/h1,3-4,7-8,11-13,15,23H,2,5-6,9-10H2,(H,22,25)
InChIKeyNYCGNQXBPQRJQM-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.16
Rot. Bonds4

About (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate

(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate (PubChem CID 68849264) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate.

Molecular Properties

Compound Name(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate
PubChem CID68849264
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)Oc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C21H21N3O4/c25-21(22-15-9-5-2-6-10-15)28-20-19(14-7-3-1-4-8-14)17-13-16(24(26)27)11-12-18(17)23-20/h1,3-4,7-8,11-13,15,23H,2,5-6,9-10H2,(H,22,25)
InChIKeyNYCGNQXBPQRJQM-UHFFFAOYSA-N
XLogP5.16
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
CID 68849165
(5-nitro-3-phenyl-1H-indol-2-yl) N-pyridin-2-ylcarbamate
CID 68849329
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole
CID 746856
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
5-amino-N-cyclohexyl-3-phenyl-1H-indole-2-carboxamide
CID 69242372
N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine
CID 171983789
3-bromo-6-nitro-4-phenyl-1H-quinolin-2-one
CID 141227900
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
phenyl N-cyclooctylcarbamate
CID 60636968
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186

Frequently Asked Questions

What is the IUPAC name of (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate?
The IUPAC name of (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate (CID 68849264) is (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate.
What is the SMILES notation for (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate?
The canonical SMILES for (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate is O=C(NC1CCCCC1)Oc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate?
The InChIKey is NYCGNQXBPQRJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-21(22-15-9-5-2-6-10-15)28-20-19(14-7-3-1-4-8-14)17-13-16(24(26)27)11-12-18(17)23-20/h1,3-4,7-8,11-13,15,23H,2,5-6,9-10H2,(H,22,25).
What are the key properties of (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate?
(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate has a molecular weight of 379.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate is sourced from PubChem (CID 68849264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).