4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile

C28H27ClN3O+ — CID 124719404

IUPAC4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile
SMILESCc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc(C#N)cc3)CC[C@H]1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C28H27ClN3O/c1-19-7-12-26-23(15-19)24-18-32(2,17-21-10-8-20(16-30)9-11-21)14-13-27(24)31(26)28(33)22-5-3-4-6-25(22)29/h3-12,15,24,27H,13-14,17-18H2,1-2H3/q+1/t24-,27+,32-/m0/s1
InChIKeyHBKUMOPAOCIKOF-YWFNMOQXSA-N
MW457.00 g/mol
LogP5.68
Rot. Bonds3

About 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile

4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile (PubChem CID 124719404) has the molecular formula C28H27ClN3O+ and a molecular weight of 457.00 g/mol. Its IUPAC name is 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile
PubChem CID124719404
Molecular FormulaC28H27ClN3O+
Molecular Weight457.00 g/mol
Exact Mass456.18
IUPAC Name4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile
SMILESCc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc(C#N)cc3)CC[C@H]1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C28H27ClN3O/c1-19-7-12-26-23(15-19)24-18-32(2,17-21-10-8-20(16-30)9-11-21)14-13-27(24)31(26)28(33)22-5-3-4-6-25(22)29/h3-12,15,24,27H,13-14,17-18H2,1-2H3/q+1/t24-,27+,32-/m0/s1
InChIKeyHBKUMOPAOCIKOF-YWFNMOQXSA-N
XLogP5.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile (CID 124719404) is 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile is Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc(C#N)cc3)CC[C@H]1N2C(=O)c1ccccc1Cl.
What is the InChIKey of 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile?
The InChIKey is HBKUMOPAOCIKOF-YWFNMOQXSA-N. The full InChI is InChI=1S/C28H27ClN3O/c1-19-7-12-26-23(15-19)24-18-32(2,17-21-10-8-20(16-30)9-11-21)14-13-27(24)31(26)28(33)22-5-3-4-6-25(22)29/h3-12,15,24,27H,13-14,17-18H2,1-2H3/q+1/t24-,27+,32-/m0/s1.
What are the key properties of 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile?
4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile has a molecular weight of 457.00 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile is sourced from PubChem (CID 124719404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).