3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

C30H32N2O3 — CID 67595705

IUPAC3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1ccc(C(c2ccc(C)cc2)c2c(C(=O)O)n(CCN3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C30H32N2O3/c1-21-7-11-23(12-8-21)27(24-13-9-22(2)10-14-24)28-25-5-3-4-6-26(25)32(29(28)30(33)34)16-15-31-17-19-35-20-18-31/h3-14,27H,15-20H2,1-2H3,(H,33,34)
InChIKeyIYQGZNPSRJZVSV-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.47
Rot. Bonds7

About 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 67595705) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID67595705
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1ccc(C(c2ccc(C)cc2)c2c(C(=O)O)n(CCN3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C30H32N2O3/c1-21-7-11-23(12-8-21)27(24-13-9-22(2)10-14-24)28-25-5-3-4-6-26(25)32(29(28)30(33)34)16-15-31-17-19-35-20-18-31/h3-14,27H,15-20H2,1-2H3,(H,33,34)
InChIKeyIYQGZNPSRJZVSV-UHFFFAOYSA-N
XLogP5.47
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 67595705) is 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1ccc(C(c2ccc(C)cc2)c2c(C(=O)O)n(CCN3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is IYQGZNPSRJZVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-21-7-11-23(12-8-21)27(24-13-9-22(2)10-14-24)28-25-5-3-4-6-26(25)32(29(28)30(33)34)16-15-31-17-19-35-20-18-31/h3-14,27H,15-20H2,1-2H3,(H,33,34).
What are the key properties of 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 468.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 67595705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).