1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid

C21H18N2O3 — CID 113221618

IUPAC1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C21H18N2O3/c24-20(18-11-6-12-22(18)14-15-7-2-1-3-8-15)23-17-10-5-4-9-16(17)13-19(23)21(25)26/h1-12,19H,13-14H2,(H,25,26)
InChIKeyKVPZQXLFJCHKHR-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.19
Rot. Bonds4

About 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid

1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 113221618) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID113221618
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C21H18N2O3/c24-20(18-11-6-12-22(18)14-15-7-2-1-3-8-15)23-17-10-5-4-9-16(17)13-19(23)21(25)26/h1-12,19H,13-14H2,(H,25,26)
InChIKeyKVPZQXLFJCHKHR-UHFFFAOYSA-N
XLogP3.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-(2-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43196844
(2S)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 66126249
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-(furan-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 43196856
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S)-1-(6-chloropyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61144897
1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43825951
(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 28978868
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 22629627
1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 43359816

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid (CID 113221618) is 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1C(=O)c1cccn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is KVPZQXLFJCHKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(18-11-6-12-22(18)14-15-7-2-1-3-8-15)23-17-10-5-4-9-16(17)13-19(23)21(25)26/h1-12,19H,13-14H2,(H,25,26).
What are the key properties of 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrole-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 113221618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).