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

C28H28Cl2N3O2+ — CID 124720650

IUPAC2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
SMILESCc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C28H27Cl2N3O2/c1-18-11-12-25-20(15-18)21-16-33(2,17-27(34)31-24-10-6-5-9-23(24)30)14-13-26(21)32(25)28(35)19-7-3-4-8-22(19)29/h3-12,15,21,26H,13-14,16-17H2,1-2H3/p+1/t21-,26+,33+/m0/s1
InChIKeyLJKFYGXKWRCRGW-WOOLHHSCSA-O
MW509.46 g/mol
LogP5.90
Rot. Bonds4

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

2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 124720650) has the molecular formula C28H28Cl2N3O2+ and a molecular weight of 509.46 g/mol. Its IUPAC name is 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
PubChem CID124720650
Molecular FormulaC28H28Cl2N3O2+
Molecular Weight509.46 g/mol
Exact Mass508.16
IUPAC Name2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
SMILESCc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C28H27Cl2N3O2/c1-18-11-12-25-20(15-18)21-16-33(2,17-27(34)31-24-10-6-5-9-23(24)30)14-13-26(21)32(25)28(35)19-7-3-4-8-22(19)29/h3-12,15,21,26H,13-14,16-17H2,1-2H3/p+1/t21-,26+,33+/m0/s1
InChIKeyLJKFYGXKWRCRGW-WOOLHHSCSA-O
XLogP5.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4aR,9bR)-2-ethyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(2-chlorophenyl)methanone
CID 124720248
methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate
CID 5070450
4-[[(2S,4aS,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 124719402
2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone
CID 129420531
[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
CID 11914109
[(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
2-(2-chloro-5-methylphenoxy)-N-(2-chlorophenyl)acetamide
CID 2611371
N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide
CID 2321315
N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4145245
N-(2-chlorophenyl)-2-[[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]acetamide
CID 42887670
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide (CID 124720650) is 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide is Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is LJKFYGXKWRCRGW-WOOLHHSCSA-O. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-18-11-12-25-20(15-18)21-16-33(2,17-27(34)31-24-10-6-5-9-23(24)30)14-13-26(21)32(25)28(35)19-7-3-4-8-22(19)29/h3-12,15,21,26H,13-14,16-17H2,1-2H3/p+1/t21-,26+,33+/m0/s1.
What are the key properties of 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 509.46 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 124720650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).