[(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

C22H26ClN2O+ — CID 124720248

IUPAC[(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
SMILESCC[N@+]1(C)CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C22H26ClN2O/c1-4-25(3)12-11-21-18(14-25)17-13-15(2)9-10-20(17)24(21)22(26)16-7-5-6-8-19(16)23/h5-10,13,18,21H,4,11-12,14H2,1-3H3/q+1/t18-,21+,25+/m0/s1
InChIKeyJXHDQVJRQFADGP-NXQMDHLFSA-N
MW369.92 g/mol
LogP4.63
Rot. Bonds2

About [(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

[(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 (PubChem CID 124720248) has the molecular formula C22H26ClN2O+ and a molecular weight of 369.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124720248
Molecular FormulaC22H26ClN2O+
Molecular Weight369.92 g/mol
Exact Mass369.17
IUPAC Name[(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
SMILESCC[N@+]1(C)CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C22H26ClN2O/c1-4-25(3)12-11-21-18(14-25)17-13-15(2)9-10-20(17)24(21)22(26)16-7-5-6-8-19(16)23/h5-10,13,18,21H,4,11-12,14H2,1-3H3/q+1/t18-,21+,25+/m0/s1
InChIKeyJXHDQVJRQFADGP-NXQMDHLFSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[N@+]1(C)CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)c1ccccc1Cl.
What is the InChIKey of [(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?
The InChIKey is JXHDQVJRQFADGP-NXQMDHLFSA-N. The full InChI is InChI=1S/C22H26ClN2O/c1-4-25(3)12-11-21-18(14-25)17-13-15(2)9-10-20(17)24(21)22(26)16-7-5-6-8-19(16)23/h5-10,13,18,21H,4,11-12,14H2,1-3H3/q+1/t18-,21+,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 369.92 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124720248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).