2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid

C27H33N3O6 — CID 67754760

IUPAC2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid
SMILESCCCCCN(C(=O)N(C)C(=O)c1cc2ccccc2n1CC(=O)O)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C27H33N3O6/c1-6-7-10-13-29(25-22(35-4)14-18(2)15-23(25)36-5)27(34)28(3)26(33)21-16-19-11-8-9-12-20(19)30(21)17-24(31)32/h8-9,11-12,14-16H,6-7,10,13,17H2,1-5H3,(H,31,32)
InChIKeyPMCYCABWTSUEHL-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.94
Rot. Bonds10

About 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid

2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid (PubChem CID 67754760) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid
PubChem CID67754760
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid
SMILESCCCCCN(C(=O)N(C)C(=O)c1cc2ccccc2n1CC(=O)O)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C27H33N3O6/c1-6-7-10-13-29(25-22(35-4)14-18(2)15-23(25)36-5)27(34)28(3)26(33)21-16-19-11-8-9-12-20(19)30(21)17-24(31)32/h8-9,11-12,14-16H,6-7,10,13,17H2,1-5H3,(H,31,32)
InChIKeyPMCYCABWTSUEHL-UHFFFAOYSA-N
XLogP4.94
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid (CID 67754760) is 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid is CCCCCN(C(=O)N(C)C(=O)c1cc2ccccc2n1CC(=O)O)c1c(OC)cc(C)cc1OC.
What is the InChIKey of 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid?
The InChIKey is PMCYCABWTSUEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-6-7-10-13-29(25-22(35-4)14-18(2)15-23(25)36-5)27(34)28(3)26(33)21-16-19-11-8-9-12-20(19)30(21)17-24(31)32/h8-9,11-12,14-16H,6-7,10,13,17H2,1-5H3,(H,31,32).
What are the key properties of 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid?
2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid has a molecular weight of 495.58 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67754760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).