4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid

C33H35NO4 — CID 67839904

IUPAC4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid
SMILESO=C(O)CCCc1[nH]c2ccccc2c1C(=O)c1ccc(OCCCCc2ccc(CC3CC3)cc2)cc1
InChIInChI=1S/C33H35NO4/c35-31(36)10-5-9-30-32(28-7-1-2-8-29(28)34-30)33(37)26-17-19-27(20-18-26)38-21-4-3-6-23-11-13-24(14-12-23)22-25-15-16-25/h1-2,7-8,11-14,17-20,25,34H,3-6,9-10,15-16,21-22H2,(H,35,36)
InChIKeyIUBZYAZMWDYDDP-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.16
Rot. Bonds14

About 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid

4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid (PubChem CID 67839904) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid
PubChem CID67839904
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid
SMILESO=C(O)CCCc1[nH]c2ccccc2c1C(=O)c1ccc(OCCCCc2ccc(CC3CC3)cc2)cc1
InChIInChI=1S/C33H35NO4/c35-31(36)10-5-9-30-32(28-7-1-2-8-29(28)34-30)33(37)26-17-19-27(20-18-26)38-21-4-3-6-23-11-13-24(14-12-23)22-25-15-16-25/h1-2,7-8,11-14,17-20,25,34H,3-6,9-10,15-16,21-22H2,(H,35,36)
InChIKeyIUBZYAZMWDYDDP-UHFFFAOYSA-N
XLogP7.16
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid (CID 67839904) is 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid is O=C(O)CCCc1[nH]c2ccccc2c1C(=O)c1ccc(OCCCCc2ccc(CC3CC3)cc2)cc1.
What is the InChIKey of 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid?
The InChIKey is IUBZYAZMWDYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c35-31(36)10-5-9-30-32(28-7-1-2-8-29(28)34-30)33(37)26-17-19-27(20-18-26)38-21-4-3-6-23-11-13-24(14-12-23)22-25-15-16-25/h1-2,7-8,11-14,17-20,25,34H,3-6,9-10,15-16,21-22H2,(H,35,36).
What are the key properties of 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid?
4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid has a molecular weight of 509.65 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid is sourced from PubChem (CID 67839904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).