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

C29H26Cl2N2O4 — CID 67986174

IUPAC(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C29H26Cl2N2O4/c30-19-3-8-22(9-4-19)37-29(34)33-14-11-24-25-17-20(31)5-10-26(25)32-27(24)28(33)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23/h1-10,17,23,28,32H,11-16H2/t28-/m0/s1
InChIKeyUOFBKOALBJONGD-NDEPHWFRSA-N
MW537.44 g/mol
LogP7.18
Rot. Bonds4

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986174) has the molecular formula C29H26Cl2N2O4 and a molecular weight of 537.44 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986174
Molecular FormulaC29H26Cl2N2O4
Molecular Weight537.44 g/mol
Exact Mass536.13
IUPAC Name(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C29H26Cl2N2O4/c30-19-3-8-22(9-4-19)37-29(34)33-14-11-24-25-17-20(31)5-10-26(25)32-27(24)28(33)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23/h1-10,17,23,28,32H,11-16H2/t28-/m0/s1
InChIKeyUOFBKOALBJONGD-NDEPHWFRSA-N
XLogP7.18
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155000611
(4-iodophenyl) (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethoxycarbonyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 88995016
(4-chlorophenyl) (1S)-6-chloro-1-[4-[1-[(3S)-3,4-dihydroxybutyl]piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986219
(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) (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-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90841577
(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-(4-chlorocyclopenta-1,4-dien-1-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90993501
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986174) is (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is UOFBKOALBJONGD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26Cl2N2O4/c30-19-3-8-22(9-4-19)37-29(34)33-14-11-24-25-17-20(31)5-10-26(25)32-27(24)28(33)18-1-6-21(7-2-18)36-23-12-15-35-16-13-23/h1-10,17,23,28,32H,11-16H2/t28-/m0/s1.
What are the key properties of (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 537.44 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).