5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid

C33H38N2O4 — CID 143938452

IUPAC5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid
SMILESCC(C)(CCC(C)(C)c1ccc(N2c3ccc(C=CC=C(C#N)C(=O)O)cc3C3CCCCC32)cc1)C(=O)O
InChIInChI=1S/C33H38N2O4/c1-32(2,18-19-33(3,4)31(38)39)24-13-15-25(16-14-24)35-28-11-6-5-10-26(28)27-20-22(12-17-29(27)35)8-7-9-23(21-34)30(36)37/h7-9,12-17,20,26,28H,5-6,10-11,18-19H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyMHTPPAVRXZDJCW-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.58
Rot. Bonds9

About 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid

5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid (PubChem CID 143938452) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid.

Molecular Properties

Compound Name5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid
PubChem CID143938452
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid
SMILESCC(C)(CCC(C)(C)c1ccc(N2c3ccc(C=CC=C(C#N)C(=O)O)cc3C3CCCCC32)cc1)C(=O)O
InChIInChI=1S/C33H38N2O4/c1-32(2,18-19-33(3,4)31(38)39)24-13-15-25(16-14-24)35-28-11-6-5-10-26(28)27-20-22(12-17-29(27)35)8-7-9-23(21-34)30(36)37/h7-9,12-17,20,26,28H,5-6,10-11,18-19H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyMHTPPAVRXZDJCW-UHFFFAOYSA-N
XLogP7.58
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid?
The IUPAC name of 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid (CID 143938452) is 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid.
What is the SMILES notation for 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid?
The canonical SMILES for 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid is CC(C)(CCC(C)(C)c1ccc(N2c3ccc(C=CC=C(C#N)C(=O)O)cc3C3CCCCC32)cc1)C(=O)O.
What is the InChIKey of 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid?
The InChIKey is MHTPPAVRXZDJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-32(2,18-19-33(3,4)31(38)39)24-13-15-25(16-14-24)35-28-11-6-5-10-26(28)27-20-22(12-17-29(27)35)8-7-9-23(21-34)30(36)37/h7-9,12-17,20,26,28H,5-6,10-11,18-19H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid?
5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid has a molecular weight of 526.68 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid is sourced from PubChem (CID 143938452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).