3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid

C20H21N3O3 — CID 25006601

IUPAC3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)cc1
InChIInChI=1S/C20H21N3O3/c1-12-4-7-14(8-5-12)22-19(24)13-6-9-17-16(11-13)15(3-2-10-21)18(23-17)20(25)26/h4-9,11,23H,2-3,10,21H2,1H3,(H,22,24)(H,25,26)
InChIKeyMVKXLZAEGWCUCA-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.32
Rot. Bonds6

About 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 25006601) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID25006601
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)cc1
InChIInChI=1S/C20H21N3O3/c1-12-4-7-14(8-5-12)22-19(24)13-6-9-17-16(11-13)15(3-2-10-21)18(23-17)20(25)26/h4-9,11,23H,2-3,10,21H2,1H3,(H,22,24)(H,25,26)
InChIKeyMVKXLZAEGWCUCA-UHFFFAOYSA-N
XLogP3.32
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid (CID 25006601) is 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid is Cc1ccc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)cc1.
What is the InChIKey of 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is MVKXLZAEGWCUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-4-7-14(8-5-12)22-19(24)13-6-9-17-16(11-13)15(3-2-10-21)18(23-17)20(25)26/h4-9,11,23H,2-3,10,21H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25006601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).