(4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H30Cl2N2O4 — CID 91361817

About (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91361817) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 91361817
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC1C=C(OC2CCOCC2)C=CC1C1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C30H30Cl2N2O4/c1-18-16-23(37-22-11-14-36-15-12-22)7-8-24(18)29-28-25(26-17-20(32)4-9-27(26)33-28)10-13-34(29)30(35)38-21-5-2-19(31)3-6-21/h2-9,16-18,22,24,29,33H,10-15H2,1H3
• InChIKey: KGQISBMJDITINY-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91361817) is (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1C=C(OC2CCOCC2)C=CC1C1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)Oc1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KGQISBMJDITINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-18-16-23(37-22-11-14-36-15-12-22)7-8-24(18)29-28-25(26-17-20(32)4-9-27(26)33-28)10-13-34(29)30(35)38-21-5-2-19(31)3-6-21/h2-9,16-18,22,24,29,33H,10-15H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 553.49 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[6-methyl-4-(oxan-4-yloxy)cyclohexa-2,4-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91361817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).