1-methyl-3-(2-nitropropyl)-2-phenylindole

C18H18N2O2 — CID 178074863

IUPAC1-methyl-3-(2-nitropropyl)-2-phenylindole
SMILESCC(Cc1c(-c2ccccc2)n(C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O2/c1-13(20(21)22)12-16-15-10-6-7-11-17(15)19(2)18(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeySYUKCPVLHWTXNS-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.05
Rot. Bonds4

About 1-methyl-3-(2-nitropropyl)-2-phenylindole

1-methyl-3-(2-nitropropyl)-2-phenylindole (PubChem CID 178074863) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-methyl-3-(2-nitropropyl)-2-phenylindole.

Molecular Properties

Compound Name1-methyl-3-(2-nitropropyl)-2-phenylindole
PubChem CID178074863
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-methyl-3-(2-nitropropyl)-2-phenylindole
SMILESCC(Cc1c(-c2ccccc2)n(C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O2/c1-13(20(21)22)12-16-15-10-6-7-11-17(15)19(2)18(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeySYUKCPVLHWTXNS-UHFFFAOYSA-N
XLogP4.05
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-3-pentyl-2-phenylindole
CID 102287854
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
1-methyl-2,3-diphenylindole
CID 11426096
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
1-methyl-3-methylsulfonyl-2-phenylindole
CID 102275352
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid
CID 54024665
4-(3-benzyl-1-methylindol-2-yl)benzonitrile
CID 102600106
3-tert-butylsulfanyl-1-methyl-2-phenylindole
CID 14938449
2-methyl-1,3-diphenylisoindole
CID 3710956
(2-chlorophenyl)-(1-methyl-2-phenylindol-3-yl)methanone
CID 154119569
2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one
CID 56951295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-nitropropyl)-2-phenylindole?
The IUPAC name of 1-methyl-3-(2-nitropropyl)-2-phenylindole (CID 178074863) is 1-methyl-3-(2-nitropropyl)-2-phenylindole.
What is the SMILES notation for 1-methyl-3-(2-nitropropyl)-2-phenylindole?
The canonical SMILES for 1-methyl-3-(2-nitropropyl)-2-phenylindole is CC(Cc1c(-c2ccccc2)n(C)c2ccccc12)[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-(2-nitropropyl)-2-phenylindole?
The InChIKey is SYUKCPVLHWTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(20(21)22)12-16-15-10-6-7-11-17(15)19(2)18(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-methyl-3-(2-nitropropyl)-2-phenylindole?
1-methyl-3-(2-nitropropyl)-2-phenylindole has a molecular weight of 294.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-nitropropyl)-2-phenylindole is sourced from PubChem (CID 178074863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).