2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid

C34H31NO7 — CID 58076200

IUPAC2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid
SMILESCc1ccc(COc2ccc(-n3c(CC(=O)O)c(C(=O)O)c4cc(Oc5ccc(OC(C)C)cc5)ccc43)cc2)cc1
InChIInChI=1S/C34H31NO7/c1-21(2)41-26-12-14-27(15-13-26)42-28-16-17-30-29(18-28)33(34(38)39)31(19-32(36)37)35(30)24-8-10-25(11-9-24)40-20-23-6-4-22(3)5-7-23/h4-18,21H,19-20H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPYNSEKJNCICTLN-UHFFFAOYSA-N
MW565.62 g/mol
LogP7.42
Rot. Bonds11

About 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid

2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid (PubChem CID 58076200) has the molecular formula C34H31NO7 and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid
PubChem CID58076200
Molecular FormulaC34H31NO7
Molecular Weight565.62 g/mol
Exact Mass565.21
IUPAC Name2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid
SMILESCc1ccc(COc2ccc(-n3c(CC(=O)O)c(C(=O)O)c4cc(Oc5ccc(OC(C)C)cc5)ccc43)cc2)cc1
InChIInChI=1S/C34H31NO7/c1-21(2)41-26-12-14-27(15-13-26)42-28-16-17-30-29(18-28)33(34(38)39)31(19-32(36)37)35(30)24-8-10-25(11-9-24)40-20-23-6-4-22(3)5-7-23/h4-18,21H,19-20H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPYNSEKJNCICTLN-UHFFFAOYSA-N
XLogP7.42
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid (CID 58076200) is 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid is Cc1ccc(COc2ccc(-n3c(CC(=O)O)c(C(=O)O)c4cc(Oc5ccc(OC(C)C)cc5)ccc43)cc2)cc1.
What is the InChIKey of 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid?
The InChIKey is PYNSEKJNCICTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO7/c1-21(2)41-26-12-14-27(15-13-26)42-28-16-17-30-29(18-28)33(34(38)39)31(19-32(36)37)35(30)24-8-10-25(11-9-24)40-20-23-6-4-22(3)5-7-23/h4-18,21H,19-20H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid?
2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid has a molecular weight of 565.62 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid is sourced from PubChem (CID 58076200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).