phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C24H21ClN2O2 — CID 89322223

IUPACphenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1=CC=CCC1
InChIInChI=1S/C24H21ClN2O2/c25-17-11-12-21-20(15-17)19-13-14-27(24(28)29-18-9-5-2-6-10-18)23(22(19)26-21)16-7-3-1-4-8-16/h1-3,5-7,9-12,15,23,26H,4,8,13-14H2
InChIKeyJOZGDEUWWHLNMO-UHFFFAOYSA-N
MW404.90 g/mol
LogP6.20
Rot. Bonds2

About phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 89322223) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namephenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID89322223
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Namephenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1=CC=CCC1
InChIInChI=1S/C24H21ClN2O2/c25-17-11-12-21-20(15-17)19-13-14-27(24(28)29-18-9-5-2-6-10-18)23(22(19)26-21)16-7-3-1-4-8-16/h1-3,5-7,9-12,15,23,26H,4,8,13-14H2
InChIKeyJOZGDEUWWHLNMO-UHFFFAOYSA-N
XLogP6.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 56.20
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-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
(4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77391964
(4-fluorophenyl) 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91395439
(2-chlorophenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 160845348
(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90841577
(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986174
(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-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-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 161148621
(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 phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 89322223) is phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1=CC=CCC1.
What is the InChIKey of phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is JOZGDEUWWHLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c25-17-11-12-21-20(15-17)19-13-14-27(24(28)29-18-9-5-2-6-10-18)23(22(19)26-21)16-7-3-1-4-8-16/h1-3,5-7,9-12,15,23,26H,4,8,13-14H2.
What are the key properties of phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-chloro-1-cyclohexa-1,3-dien-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 89322223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).