9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

C34H29NO5 — CID 141445334

IUPAC9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c3c(c4cc(OCc5ccccc5)ccc42)CC(C(=O)O)CC3)cc1
InChIInChI=1S/C34H29NO5/c36-33(37)25-14-16-31-29(18-25)30-19-26(40-21-23-6-2-1-3-7-23)15-17-32(30)35(31)20-22-10-12-24(13-11-22)27-8-4-5-9-28(27)34(38)39/h1-13,15,17,19,25H,14,16,18,20-21H2,(H,36,37)(H,38,39)
InChIKeyRWALXONVEZICBF-UHFFFAOYSA-N
MW531.61 g/mol
LogP6.82
Rot. Bonds8

About 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 141445334) has the molecular formula C34H29NO5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
PubChem CID141445334
Molecular FormulaC34H29NO5
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Name9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c3c(c4cc(OCc5ccccc5)ccc42)CC(C(=O)O)CC3)cc1
InChIInChI=1S/C34H29NO5/c36-33(37)25-14-16-31-29(18-25)30-19-26(40-21-23-6-2-1-3-7-23)15-17-32(30)35(31)20-22-10-12-24(13-11-22)27-8-4-5-9-28(27)34(38)39/h1-13,15,17,19,25H,14,16,18,20-21H2,(H,36,37)(H,38,39)
InChIKeyRWALXONVEZICBF-UHFFFAOYSA-N
XLogP6.82
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (CID 141445334) is 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is O=C(O)c1ccccc1-c1ccc(Cn2c3c(c4cc(OCc5ccccc5)ccc42)CC(C(=O)O)CC3)cc1.
What is the InChIKey of 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is RWALXONVEZICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO5/c36-33(37)25-14-16-31-29(18-25)30-19-26(40-21-23-6-2-1-3-7-23)15-17-32(30)35(31)20-22-10-12-24(13-11-22)27-8-4-5-9-28(27)34(38)39/h1-13,15,17,19,25H,14,16,18,20-21H2,(H,36,37)(H,38,39).
What are the key properties of 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 141445334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).