3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid

C33H26N2O5 — CID 155532356

IUPAC3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid
SMILESCOc1cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc(C(=O)O)c1
InChIInChI=1S/C33H26N2O5/c1-40-29-15-22(14-28(16-29)33(38)39)20-35-12-10-24-6-8-26(18-31(24)35)25-7-5-23-9-11-34(30(23)17-25)19-21-3-2-4-27(13-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)(H,38,39)
InChIKeyNCWIXSKRULUHPD-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.76
Rot. Bonds8

About 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid

3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid (PubChem CID 155532356) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid
PubChem CID155532356
Molecular FormulaC33H26N2O5
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC Name3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid
SMILESCOc1cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc(C(=O)O)c1
InChIInChI=1S/C33H26N2O5/c1-40-29-15-22(14-28(16-29)33(38)39)20-35-12-10-24-6-8-26(18-31(24)35)25-7-5-23-9-11-34(30(23)17-25)19-21-3-2-4-27(13-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)(H,38,39)
InChIKeyNCWIXSKRULUHPD-UHFFFAOYSA-N
XLogP6.76
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid (CID 155532356) is 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid is COc1cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc(C(=O)O)c1.
What is the InChIKey of 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid?
The InChIKey is NCWIXSKRULUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O5/c1-40-29-15-22(14-28(16-29)33(38)39)20-35-12-10-24-6-8-26(18-31(24)35)25-7-5-23-9-11-34(30(23)17-25)19-21-3-2-4-27(13-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid?
3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid has a molecular weight of 530.58 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]-5-methoxybenzoic acid is sourced from PubChem (CID 155532356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).