3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole

C20H17N3O2 — CID 162649835

IUPAC3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
SMILESO=[N+]([O-])CC(c1ccc[nH]1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H17N3O2/c24-23(25)13-16(17-11-6-12-21-17)19-15-9-4-5-10-18(15)22-20(19)14-7-2-1-3-8-14/h1-12,16,21-22H,13H2
InChIKeyGROSQEDHKJBPKZ-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.57
Rot. Bonds5

About 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole

3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole (PubChem CID 162649835) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
PubChem CID162649835
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
SMILESO=[N+]([O-])CC(c1ccc[nH]1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H17N3O2/c24-23(25)13-16(17-11-6-12-21-17)19-15-9-4-5-10-18(15)22-20(19)14-7-2-1-3-8-14/h1-12,16,21-22H,13H2
InChIKeyGROSQEDHKJBPKZ-UHFFFAOYSA-N
XLogP4.57
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
3-[(1R)-2-nitro-1-pyridin-2-ylethyl]-2-phenyl-1H-indole
CID 71605070
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
CID 162658918
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
3-[2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenyl-1H-indole
CID 162656098
2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
CID 1185471
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine
CID 126512784
6-fluoro-2-(3-fluorophenyl)-3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indole
CID 155532408

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole?
The IUPAC name of 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole (CID 162649835) is 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole.
What is the SMILES notation for 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole?
The canonical SMILES for 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole is O=[N+]([O-])CC(c1ccc[nH]1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole?
The InChIKey is GROSQEDHKJBPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-23(25)13-16(17-11-6-12-21-17)19-15-9-4-5-10-18(15)22-20(19)14-7-2-1-3-8-14/h1-12,16,21-22H,13H2.
What are the key properties of 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole?
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole has a molecular weight of 331.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole is sourced from PubChem (CID 162649835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).