2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid

C17H16N2O4 — CID 139827412

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC1Cc2cc(C(=O)O)ccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-11-7-14-9-13(17(20)21)5-6-16(14)18(11)10-12-3-2-4-15(8-12)19(22)23/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyOVDJYEUDMYJDSL-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.24
Rot. Bonds4

About 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid

2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 139827412) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID139827412
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC1Cc2cc(C(=O)O)ccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-11-7-14-9-13(17(20)21)5-6-16(14)18(11)10-12-3-2-4-15(8-12)19(22)23/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyOVDJYEUDMYJDSL-UHFFFAOYSA-N
XLogP3.24
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
CID 60599573
(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
CID 92671015
tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate
CID 123292903
3-(2-methyl-2,3-dihydroindole-1-carbonyl)-1-[(3-nitrophenyl)methyl]pyridin-2-one
CID 43995791
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-[(3-nitrophenyl)methyl]pyridin-2-one
CID 41398198
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid (CID 139827412) is 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid is CC1Cc2cc(C(=O)O)ccc2N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is OVDJYEUDMYJDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-7-14-9-13(17(20)21)5-6-16(14)18(11)10-12-3-2-4-15(8-12)19(22)23/h2-6,8-9,11H,7,10H2,1H3,(H,20,21).
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid?
2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 139827412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).