5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole

C17H16N2O2 — CID 135007255

IUPAC5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
SMILESCc1ccc2[nH]c([C@H](C[N+](=O)[O-])c3ccccc3)cc2c1
InChIInChI=1S/C17H16N2O2/c1-12-7-8-16-14(9-12)10-17(18-16)15(11-19(20)21)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1
InChIKeyITFUOKAQGNCFFU-OAHLLOKOSA-N
MW280.33 g/mol
LogP3.88
Rot. Bonds4

About 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole

5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole (PubChem CID 135007255) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole.

Molecular Properties

Compound Name5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
PubChem CID135007255
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
SMILESCc1ccc2[nH]c([C@H](C[N+](=O)[O-])c3ccccc3)cc2c1
InChIInChI=1S/C17H16N2O2/c1-12-7-8-16-14(9-12)10-17(18-16)15(11-19(20)21)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1
InChIKeyITFUOKAQGNCFFU-OAHLLOKOSA-N
XLogP3.88
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
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'}

Analyze 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 135007248
(2-nitro-1-phenylethyl)benzene
CID 11521460
3-amino-3-(5-methyl-1H-indol-2-yl)prop-1-en-2-ol
CID 142132542
methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
CID 2207835
5-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7322417
(1R)-1-(5-methyl-1H-indol-2-yl)prop-2-en-1-amine
CID 131036821
4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
CID 132503468
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 46549528
(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol
CID 138592968

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole?
The IUPAC name of 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole (CID 135007255) is 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole.
What is the SMILES notation for 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole?
The canonical SMILES for 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole is Cc1ccc2[nH]c([C@H](C[N+](=O)[O-])c3ccccc3)cc2c1.
What is the InChIKey of 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole?
The InChIKey is ITFUOKAQGNCFFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-7-8-16-14(9-12)10-17(18-16)15(11-19(20)21)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1.
What are the key properties of 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole?
5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole has a molecular weight of 280.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole is sourced from PubChem (CID 135007255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).