1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid

C25H32N2O3 — CID 53207096

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid
SMILESCc1ccc(C)c(Cn2c(C(=O)O)c(CNCCCOC(C)C)c3ccccc32)c1
InChIInChI=1S/C25H32N2O3/c1-17(2)30-13-7-12-26-15-22-21-8-5-6-9-23(21)27(24(22)25(28)29)16-20-14-18(3)10-11-19(20)4/h5-6,8-11,14,17,26H,7,12-13,15-16H2,1-4H3,(H,28,29)
InChIKeyGRJUPLSILOQDBR-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.91
Rot. Bonds10

About 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207096) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid
PubChem CID53207096
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid
SMILESCc1ccc(C)c(Cn2c(C(=O)O)c(CNCCCOC(C)C)c3ccccc32)c1
InChIInChI=1S/C25H32N2O3/c1-17(2)30-13-7-12-26-15-22-21-8-5-6-9-23(21)27(24(22)25(28)29)16-20-14-18(3)10-11-19(20)4/h5-6,8-11,14,17,26H,7,12-13,15-16H2,1-4H3,(H,28,29)
InChIKeyGRJUPLSILOQDBR-UHFFFAOYSA-N
XLogP4.91
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 92667596
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207064
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid (CID 53207096) is 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid is Cc1ccc(C)c(Cn2c(C(=O)O)c(CNCCCOC(C)C)c3ccccc32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid?
The InChIKey is GRJUPLSILOQDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17(2)30-13-7-12-26-15-22-21-8-5-6-9-23(21)27(24(22)25(28)29)16-20-14-18(3)10-11-19(20)4/h5-6,8-11,14,17,26H,7,12-13,15-16H2,1-4H3,(H,28,29).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-[(3-propan-2-yloxypropylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).