propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate

C21H22N2O3 — CID 18288127

IUPACpropan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
SMILESCc1[nH]c2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)cc2c1C
InChIInChI=1S/C21H22N2O3/c1-12(2)26-21(25)15-5-8-17(9-6-15)23-20(24)16-7-10-19-18(11-16)13(3)14(4)22-19/h5-12,22H,1-4H3,(H,23,24)
InChIKeyLRWGAHRYXKEGKI-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.60
Rot. Bonds4

About propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate

propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate (PubChem CID 18288127) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
PubChem CID18288127
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namepropan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
SMILESCc1[nH]c2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)cc2c1C
InChIInChI=1S/C21H22N2O3/c1-12(2)26-21(25)15-5-8-17(9-6-15)23-20(24)16-7-10-19-18(11-16)13(3)14(4)22-19/h5-12,22H,1-4H3,(H,23,24)
InChIKeyLRWGAHRYXKEGKI-UHFFFAOYSA-N
XLogP4.60
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 86898701
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
N-(3-fluorophenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 26579048
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid
CID 23474692
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 23474703
2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 60517718
2,3-dimethyl-N-(1-methylcyclobutyl)-1H-indole-5-carboxamide
CID 115766234
N-[6-(2-methoxyethoxy)-3-pyridinyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 51114178
propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 102537551

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate (CID 18288127) is propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate is Cc1[nH]c2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)cc2c1C.
What is the InChIKey of propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate?
The InChIKey is LRWGAHRYXKEGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12(2)26-21(25)15-5-8-17(9-6-15)23-20(24)16-7-10-19-18(11-16)13(3)14(4)22-19/h5-12,22H,1-4H3,(H,23,24).
What are the key properties of propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate?
propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate has a molecular weight of 350.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 18288127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).