(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one

C24H26ClN2O+ — CID 2110993

IUPAC(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one
SMILESCC1(C)CC(=O)C[C@]2(C1)[NH2+]C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12
InChIInChI=1S/C24H25ClN2O/c1-23(2)11-15(28)12-24(14-23)22-21(17-8-4-6-10-20(17)27-22)18(13-26-24)16-7-3-5-9-19(16)25/h3-10,18,26-27H,11-14H2,1-2H3/p+1/t18-,24+/m0/s1
InChIKeyYDXXMDROEYQMOS-MHECFPHRSA-O
MW393.94 g/mol
LogP4.50
Rot. Bonds1

About (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one

(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one (PubChem CID 2110993) has the molecular formula C24H26ClN2O+ and a molecular weight of 393.94 g/mol. Its IUPAC name is (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one
PubChem CID2110993
Molecular FormulaC24H26ClN2O+
Molecular Weight393.94 g/mol
Exact Mass393.17
IUPAC Name(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one
SMILESCC1(C)CC(=O)C[C@]2(C1)[NH2+]C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12
InChIInChI=1S/C24H25ClN2O/c1-23(2)11-15(28)12-24(14-23)22-21(17-8-4-6-10-20(17)27-22)18(13-26-24)16-7-3-5-9-19(16)25/h3-10,18,26-27H,11-14H2,1-2H3/p+1/t18-,24+/m0/s1
InChIKeyYDXXMDROEYQMOS-MHECFPHRSA-O
XLogP4.50
TPSA49.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one with MolForge

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Related Compounds

(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
CID 2405413
(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2393904
(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
CID 2554408
4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
(2S,9R)-9-(2-chlorophenyl)-4-(2-hydroxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572777
(2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 133269527
(2S,9R)-9-(2-chlorophenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572782
4-(2-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 4835315
(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2405587
(2S,8R)-4-(2-chlorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824069
(2S,8S)-4-(2-chlorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824068
4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 47018799

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one?
The IUPAC name of (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one (CID 2110993) is (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one.
What is the SMILES notation for (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one?
The canonical SMILES for (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one is CC1(C)CC(=O)C[C@]2(C1)[NH2+]C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12.
What is the InChIKey of (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one?
The InChIKey is YDXXMDROEYQMOS-MHECFPHRSA-O. The full InChI is InChI=1S/C24H25ClN2O/c1-23(2)11-15(28)12-24(14-23)22-21(17-8-4-6-10-20(17)27-22)18(13-26-24)16-7-3-5-9-19(16)25/h3-10,18,26-27H,11-14H2,1-2H3/p+1/t18-,24+/m0/s1.
What are the key properties of (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one?
(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one has a molecular weight of 393.94 g/mol, XLogP of 4.50, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one is sourced from PubChem (CID 2110993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).