2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole

C20H15ClN2O3 — CID 1185471

IUPAC2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
SMILESO=[N+]([O-])C[C@@H](c1ccco1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C20H15ClN2O3/c21-14-9-7-13(8-10-14)20-19(15-4-1-2-5-17(15)22-20)16(12-23(24)25)18-6-3-11-26-18/h1-11,16,22H,12H2/t16-/m0/s1
InChIKeyJMZXFYPBMSIYJC-INIZCTEOSA-N
MW366.80 g/mol
LogP5.49
Rot. Bonds5

About 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole

2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole (PubChem CID 1185471) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
PubChem CID1185471
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
SMILESO=[N+]([O-])C[C@@H](c1ccco1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C20H15ClN2O3/c21-14-9-7-13(8-10-14)20-19(15-4-1-2-5-17(15)22-20)16(12-23(24)25)18-6-3-11-26-18/h1-11,16,22H,12H2/t16-/m0/s1
InChIKeyJMZXFYPBMSIYJC-INIZCTEOSA-N
XLogP5.49
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
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

3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
3-[1-(furan-2-yl)-2-nitroethyl]-2-methyl-1H-indole
CID 3137533
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
CID 162649835
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
3-[(1R)-2-nitro-1-pyridin-2-ylethyl]-2-phenyl-1H-indole
CID 71605070
2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
CID 162658918
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
3-[2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenyl-1H-indole
CID 162656098
6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
CID 155563479

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole?
The IUPAC name of 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole (CID 1185471) is 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole is O=[N+]([O-])C[C@@H](c1ccco1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole?
The InChIKey is JMZXFYPBMSIYJC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-14-9-7-13(8-10-14)20-19(15-4-1-2-5-17(15)22-20)16(12-23(24)25)18-6-3-11-26-18/h1-11,16,22H,12H2/t16-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole?
2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole has a molecular weight of 366.80 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole is sourced from PubChem (CID 1185471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).