1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid

C33H37ClN2O5 — CID 53324983

IUPAC1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)NC(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H37ClN2O5/c1-2-3-4-5-6-7-8-24-9-14-29(15-10-24)40-23-28(35-33(39)41-30-16-12-27(34)13-17-30)22-36-20-19-25-21-26(32(37)38)11-18-31(25)36/h9-21,28H,2-8,22-23H2,1H3,(H,35,39)(H,37,38)
InChIKeyGVAJMBJTNQBNRF-UHFFFAOYSA-N
MW577.12 g/mol
LogP8.13
Rot. Bonds15

About 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid

1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (PubChem CID 53324983) has the molecular formula C33H37ClN2O5 and a molecular weight of 577.12 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
PubChem CID53324983
Molecular FormulaC33H37ClN2O5
Molecular Weight577.12 g/mol
Exact Mass576.24
IUPAC Name1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)NC(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H37ClN2O5/c1-2-3-4-5-6-7-8-24-9-14-29(15-10-24)40-23-28(35-33(39)41-30-16-12-27(34)13-17-30)22-36-20-19-25-21-26(32(37)38)11-18-31(25)36/h9-21,28H,2-8,22-23H2,1H3,(H,35,39)(H,37,38)
InChIKeyGVAJMBJTNQBNRF-UHFFFAOYSA-N
XLogP8.13
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid (CID 53324983) is 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)NC(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
The InChIKey is GVAJMBJTNQBNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O5/c1-2-3-4-5-6-7-8-24-9-14-29(15-10-24)40-23-28(35-33(39)41-30-16-12-27(34)13-17-30)22-36-20-19-25-21-26(32(37)38)11-18-31(25)36/h9-21,28H,2-8,22-23H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid?
1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid has a molecular weight of 577.12 g/mol, XLogP of 8.13, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)carbonylamino]-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid is sourced from PubChem (CID 53324983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).