[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone

C19H20ClN3O — CID 2314652

IUPAC[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccnc1Cl
InChIInChI=1S/C19H20ClN3O/c1-12-5-6-16-14(10-12)15-11-22(2)9-7-17(15)23(16)19(24)13-4-3-8-21-18(13)20/h3-6,8,10,15,17H,7,9,11H2,1-2H3/t15-,17-/m1/s1
InChIKeyKZGZVJVJUCLBGO-NVXWUHKLSA-N
MW341.84 g/mol
LogP3.49
Rot. Bonds1

About [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone

[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone (PubChem CID 2314652) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
PubChem CID2314652
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccnc1Cl
InChIInChI=1S/C19H20ClN3O/c1-12-5-6-16-14(10-12)15-11-22(2)9-7-17(15)23(16)19(24)13-4-3-8-21-18(13)20/h3-6,8,10,15,17H,7,9,11H2,1-2H3/t15-,17-/m1/s1
InChIKeyKZGZVJVJUCLBGO-NVXWUHKLSA-N
XLogP3.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone
CID 11903766
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
CID 4603388
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454

Frequently Asked Questions

What is the IUPAC name of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone?
The IUPAC name of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone (CID 2314652) is [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone?
The canonical SMILES for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccnc1Cl.
What is the InChIKey of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone?
The InChIKey is KZGZVJVJUCLBGO-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-12-5-6-16-14(10-12)15-11-22(2)9-7-17(15)23(16)19(24)13-4-3-8-21-18(13)20/h3-6,8,10,15,17H,7,9,11H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone?
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone has a molecular weight of 341.84 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 2314652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).