6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid

C18H17NO4 — CID 165438393

IUPAC6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc2c(c1)N(C(=O)OCc1ccccc1)C(C(=O)O)C2
InChIInChI=1S/C18H17NO4/c1-12-7-8-14-10-16(17(20)21)19(15(14)9-12)18(22)23-11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKeyCIGRDTSUGCDBSA-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.15
Rot. Bonds3

About 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid

6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 165438393) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID165438393
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc2c(c1)N(C(=O)OCc1ccccc1)C(C(=O)O)C2
InChIInChI=1S/C18H17NO4/c1-12-7-8-14-10-16(17(20)21)19(15(14)9-12)18(22)23-11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKeyCIGRDTSUGCDBSA-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
CID 102122697
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(2R)-1-(2-cyclohexylethoxycarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 54307744
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 80565337
benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67254134
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid (CID 165438393) is 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid is Cc1ccc2c(c1)N(C(=O)OCc1ccccc1)C(C(=O)O)C2.
What is the InChIKey of 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is CIGRDTSUGCDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-7-8-14-10-16(17(20)21)19(15(14)9-12)18(22)23-11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,21).
What are the key properties of 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid?
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 165438393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).