6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid

C22H26N2O3 — CID 53208445

IUPAC6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)n(Cc2ccccc2C)c2cc(OC)ccc12
InChIInChI=1S/C22H26N2O3/c1-4-11-23-13-19-18-10-9-17(27-3)12-20(18)24(21(19)22(25)26)14-16-8-6-5-7-15(16)2/h5-10,12,23H,4,11,13-14H2,1-3H3,(H,25,26)
InChIKeyOVCRHKFCRDVLMD-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.20
Rot. Bonds8

About 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid

6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid (PubChem CID 53208445) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
PubChem CID53208445
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)n(Cc2ccccc2C)c2cc(OC)ccc12
InChIInChI=1S/C22H26N2O3/c1-4-11-23-13-19-18-10-9-17(27-3)12-20(18)24(21(19)22(25)26)14-16-8-6-5-7-15(16)2/h5-10,12,23H,4,11,13-14H2,1-3H3,(H,25,26)
InChIKeyOVCRHKFCRDVLMD-UHFFFAOYSA-N
XLogP4.20
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.20
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

3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208431
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The IUPAC name of 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid (CID 53208445) is 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The canonical SMILES for 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid is CCCNCc1c(C(=O)O)n(Cc2ccccc2C)c2cc(OC)ccc12.
What is the InChIKey of 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The InChIKey is OVCRHKFCRDVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-11-23-13-19-18-10-9-17(27-3)12-20(18)24(21(19)22(25)26)14-16-8-6-5-7-15(16)2/h5-10,12,23H,4,11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid is sourced from PubChem (CID 53208445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).