1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid

C31H24ClNO6 — CID 21479351

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
SMILESCOc1ccc(COc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C31H24ClNO6/c1-36-22-9-7-19(8-10-22)17-37-23-11-12-26-24(14-23)29(20-5-3-2-4-6-20)30(31(34)35)33(26)16-21-13-27-28(15-25(21)32)39-18-38-27/h2-15H,16-18H2,1H3,(H,34,35)
InChIKeyRTMJWTOLUNHFON-UHFFFAOYSA-N
MW541.99 g/mol
LogP7.02
Rot. Bonds8

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid (PubChem CID 21479351) has the molecular formula C31H24ClNO6 and a molecular weight of 541.99 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
PubChem CID21479351
Molecular FormulaC31H24ClNO6
Molecular Weight541.99 g/mol
Exact Mass541.13
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
SMILESCOc1ccc(COc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C31H24ClNO6/c1-36-22-9-7-19(8-10-22)17-37-23-11-12-26-24(14-23)29(20-5-3-2-4-6-20)30(31(34)35)33(26)16-21-13-27-28(15-25(21)32)39-18-38-27/h2-15H,16-18H2,1H3,(H,34,35)
InChIKeyRTMJWTOLUNHFON-UHFFFAOYSA-N
XLogP7.02
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.99
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid (CID 21479351) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid is COc1ccc(COc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2cc3c(cc2Cl)OCO3)cc1.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid?
The InChIKey is RTMJWTOLUNHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO6/c1-36-22-9-7-19(8-10-22)17-37-23-11-12-26-24(14-23)29(20-5-3-2-4-6-20)30(31(34)35)33(26)16-21-13-27-28(15-25(21)32)39-18-38-27/h2-15H,16-18H2,1H3,(H,34,35).
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid has a molecular weight of 541.99 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid is sourced from PubChem (CID 21479351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).