1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid

C22H23ClN2O3 — CID 126457150

IUPAC1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCC2CCCO2)c2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O3/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-3,5-6,8-9,11,17,24H,4,7,10,12-14H2,(H,26,27)
InChIKeyJUHAAESGLCPARF-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.31
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid

1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 126457150) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID126457150
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCC2CCCO2)c2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O3/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-3,5-6,8-9,11,17,24H,4,7,10,12-14H2,(H,26,27)
InChIKeyJUHAAESGLCPARF-UHFFFAOYSA-N
XLogP4.31
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]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

N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124895108
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208481
N-[2-(3-chlorophenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994281
1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
CID 98766532
N-[(1-benzylindol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27210541
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208412
N-benzyl-2-(oxan-2-ylmethylamino)acetamide
CID 60971571
3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
CID 53207354
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 126457150) is 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCC2CCCO2)c2ccccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is JUHAAESGLCPARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-3,5-6,8-9,11,17,24H,4,7,10,12-14H2,(H,26,27).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 398.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 126457150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).