(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H26Cl2N2O2 — CID 90841577

IUPAC(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26Cl2N2O2/c1-17(2)15-18-3-5-19(6-4-18)27-26-23(24-16-21(30)9-12-25(24)31-26)13-14-32(27)28(33)34-22-10-7-20(29)8-11-22/h3-12,16-17,27,31H,13-15H2,1-2H3
InChIKeyVZLGNULFFPAVHF-UHFFFAOYSA-N
MW493.43 g/mol
LogP7.82
Rot. Bonds4

About (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90841577) has the molecular formula C28H26Cl2N2O2 and a molecular weight of 493.43 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID90841577
Molecular FormulaC28H26Cl2N2O2
Molecular Weight493.43 g/mol
Exact Mass492.14
IUPAC Name(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26Cl2N2O2/c1-17(2)15-18-3-5-19(6-4-18)27-26-23(24-16-21(30)9-12-25(24)31-26)13-14-32(27)28(33)34-22-10-7-20(29)8-11-22/h3-12,16-17,27,31H,13-15H2,1-2H3
InChIKeyVZLGNULFFPAVHF-UHFFFAOYSA-N
XLogP7.82
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
(4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 88994979
(4-chlorophenyl) 6-chloro-1-[4-[2-(2-methoxyethoxy)-2-oxoethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91325648
(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
CID 158604351
(4-propylphenyl) 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91312624
(4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77391964
(4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90881783
(4-chlorophenyl) 6-chloro-1-[4-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90993501
(4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77391939
(4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 75299204
(4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91302278

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90841577) is (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is VZLGNULFFPAVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O2/c1-17(2)15-18-3-5-19(6-4-18)27-26-23(24-16-21(30)9-12-25(24)31-26)13-14-32(27)28(33)34-22-10-7-20(29)8-11-22/h3-12,16-17,27,31H,13-15H2,1-2H3.
What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 493.43 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90841577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).