(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate

C30H27ClN2O2 — CID 143111242

IUPAC(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate
SMILESCc1ccc(OC(=O)CCC2CCc3c([nH]c4ccc(Cl)cc34)C(c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C30H27ClN2O2/c1-19-2-11-24(12-3-19)35-29(34)15-7-20-6-13-25-27-17-23(31)10-14-28(27)33-30(25)26(16-20)22-8-4-21(18-32)5-9-22/h2-5,8-12,14,17,20,26,33H,6-7,13,15-16H2,1H3
InChIKeyDQELYYAUWDWCCZ-UHFFFAOYSA-N
MW483.01 g/mol
LogP7.47
Rot. Bonds5

About (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate

(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate (PubChem CID 143111242) has the molecular formula C30H27ClN2O2 and a molecular weight of 483.01 g/mol. Its IUPAC name is (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate
PubChem CID143111242
Molecular FormulaC30H27ClN2O2
Molecular Weight483.01 g/mol
Exact Mass482.18
IUPAC Name(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate
SMILESCc1ccc(OC(=O)CCC2CCc3c([nH]c4ccc(Cl)cc34)C(c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C30H27ClN2O2/c1-19-2-11-24(12-3-19)35-29(34)15-7-20-6-13-25-27-17-23(31)10-14-28(27)33-30(25)26(16-20)22-8-4-21(18-32)5-9-22/h2-5,8-12,14,17,20,26,33H,6-7,13,15-16H2,1H3
InChIKeyDQELYYAUWDWCCZ-UHFFFAOYSA-N
XLogP7.47
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate?
The IUPAC name of (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate (CID 143111242) is (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate.
What is the SMILES notation for (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate?
The canonical SMILES for (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate is Cc1ccc(OC(=O)CCC2CCc3c([nH]c4ccc(Cl)cc34)C(c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate?
The InChIKey is DQELYYAUWDWCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O2/c1-19-2-11-24(12-3-19)35-29(34)15-7-20-6-13-25-27-17-23(31)10-14-28(27)33-30(25)26(16-20)22-8-4-21(18-32)5-9-22/h2-5,8-12,14,17,20,26,33H,6-7,13,15-16H2,1H3.
What are the key properties of (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate?
(4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate has a molecular weight of 483.01 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-[2-chloro-6-(4-cyanophenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-yl]propanoate is sourced from PubChem (CID 143111242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).