2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid

C33H30ClNO5 — CID 51039006

IUPAC2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C33H30ClNO5/c34-27-12-10-25(11-13-27)23-40-29-9-4-8-28(19-29)38-16-5-17-39-30-14-15-32-31(20-30)26(18-33(36)37)22-35(32)21-24-6-2-1-3-7-24/h1-4,6-15,19-20,22H,5,16-18,21,23H2,(H,36,37)
InChIKeyPCAGDDUBDAYPIT-UHFFFAOYSA-N
MW556.06 g/mol
LogP7.40
Rot. Bonds13

About 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid

2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid (PubChem CID 51039006) has the molecular formula C33H30ClNO5 and a molecular weight of 556.06 g/mol. Its IUPAC name is 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
PubChem CID51039006
Molecular FormulaC33H30ClNO5
Molecular Weight556.06 g/mol
Exact Mass555.18
IUPAC Name2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C33H30ClNO5/c34-27-12-10-25(11-13-27)23-40-29-9-4-8-28(19-29)38-16-5-17-39-30-14-15-32-31(20-30)26(18-33(36)37)22-35(32)21-24-6-2-1-3-7-24/h1-4,6-15,19-20,22H,5,16-18,21,23H2,(H,36,37)
InChIKeyPCAGDDUBDAYPIT-UHFFFAOYSA-N
XLogP7.40
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 57.40
H-Bond Donors ≤ 51
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 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid (CID 51039006) is 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12.
What is the InChIKey of 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
The InChIKey is PCAGDDUBDAYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO5/c34-27-12-10-25(11-13-27)23-40-29-9-4-8-28(19-29)38-16-5-17-39-30-14-15-32-31(20-30)26(18-33(36)37)22-35(32)21-24-6-2-1-3-7-24/h1-4,6-15,19-20,22H,5,16-18,21,23H2,(H,36,37).
What are the key properties of 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid has a molecular weight of 556.06 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 51039006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).