6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid

C21H20N2O4 — CID 170494846

IUPAC6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCC=Cc1ccc2cc(C(=O)O)[nH]c2c1)OCc1ccccc1
InChIInChI=1S/C21H20N2O4/c24-20(25)19-13-17-10-9-15(12-18(17)23-19)6-4-5-11-22-21(26)27-14-16-7-2-1-3-8-16/h1-4,6-10,12-13,23H,5,11,14H2,(H,22,26)(H,24,25)
InChIKeyPTYOPJSPZGEGMP-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.20
Rot. Bonds7

About 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid

6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 170494846) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID170494846
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCC=Cc1ccc2cc(C(=O)O)[nH]c2c1)OCc1ccccc1
InChIInChI=1S/C21H20N2O4/c24-20(25)19-13-17-10-9-15(12-18(17)23-19)6-4-5-11-22-21(26)27-14-16-7-2-1-3-8-16/h1-4,6-10,12-13,23H,5,11,14H2,(H,22,26)(H,24,25)
InChIKeyPTYOPJSPZGEGMP-UHFFFAOYSA-N
XLogP4.20
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
CID 170494167
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
CID 170493243

Frequently Asked Questions

What is the IUPAC name of 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid (CID 170494846) is 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid is O=C(NCCC=Cc1ccc2cc(C(=O)O)[nH]c2c1)OCc1ccccc1.
What is the InChIKey of 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is PTYOPJSPZGEGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-20(25)19-13-17-10-9-15(12-18(17)23-19)6-4-5-11-22-21(26)27-14-16-7-2-1-3-8-16/h1-4,6-10,12-13,23H,5,11,14H2,(H,22,26)(H,24,25).
What are the key properties of 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid?
6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170494846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).