3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid

C21H23N3O3 — CID 58172028

IUPAC3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)NCCc3ccccc3)cc12
InChIInChI=1S/C21H23N3O3/c22-11-4-7-16-17-13-15(8-9-18(17)24-19(16)21(26)27)20(25)23-12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,24H,4,7,10-12,22H2,(H,23,25)(H,26,27)
InChIKeyOXKBIVYEMDTYMF-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.73
Rot. Bonds8

About 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid (PubChem CID 58172028) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
PubChem CID58172028
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)NCCc3ccccc3)cc12
InChIInChI=1S/C21H23N3O3/c22-11-4-7-16-17-13-15(8-9-18(17)24-19(16)21(26)27)20(25)23-12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,24H,4,7,10-12,22H2,(H,23,25)(H,26,27)
InChIKeyOXKBIVYEMDTYMF-UHFFFAOYSA-N
XLogP2.73
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.73
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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Related Compounds

3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
CID 25006601
3-(3-aminopropyl)-5-[[4-(2-hydroxyethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231879
5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
CID 87231545
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
CID 87231852
N-(4-aminobutyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 61258712
3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172108
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 113211952
3-(3-aminopropyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 165352496
N-(2-phenylethyl)-1H-indazole-5-carboxamide
CID 22933558
4-(4-aminobutanoylamino)-N-(2-phenylethyl)benzamide
CID 119303517
5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid
CID 15140322

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid (CID 58172028) is 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)NCCc3ccccc3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid?
The InChIKey is OXKBIVYEMDTYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-11-4-7-16-17-13-15(8-9-18(17)24-19(16)21(26)27)20(25)23-12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,24H,4,7,10-12,22H2,(H,23,25)(H,26,27).
What are the key properties of 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58172028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).