(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one

C24H26N2O — CID 2554408

IUPAC(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
SMILESCC1(C)CC(=O)C[C@]2(C1)NC[C@@H](c1ccccc1)c1c2[nH]c2ccccc12
InChIInChI=1S/C24H26N2O/c1-23(2)12-17(27)13-24(15-23)22-21(18-10-6-7-11-20(18)26-22)19(14-25-24)16-8-4-3-5-9-16/h3-11,19,25-26H,12-15H2,1-2H3/t19-,24+/m0/s1
InChIKeyRDUOSIUGTZVTHR-YADARESESA-N
MW358.49 g/mol
LogP4.88
Rot. Bonds1

About (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one

(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one (PubChem CID 2554408) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
PubChem CID2554408
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
SMILESCC1(C)CC(=O)C[C@]2(C1)NC[C@@H](c1ccccc1)c1c2[nH]c2ccccc12
InChIInChI=1S/C24H26N2O/c1-23(2)12-17(27)13-24(15-23)22-21(18-10-6-7-11-20(18)26-22)19(14-25-24)16-8-4-3-5-9-16/h3-11,19,25-26H,12-15H2,1-2H3/t19-,24+/m0/s1
InChIKeyRDUOSIUGTZVTHR-YADARESESA-N
XLogP4.88
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
4-(2,3-dimethoxyphenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 4851787
1,4-diphenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 121437743
(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
CID 10252434
N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 2445965
3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one
CID 139193625
4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110
(2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 163138255
2-oxospiro[3,5-dihydro-1H-pyrido[3,2-b]indole-4,3'-cyclobutane]-1'-carboxylic acid
CID 50980852
(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole
CID 164680804
(2S,9R)-9-(4-ethylphenyl)-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824347

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one?
The IUPAC name of (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one (CID 2554408) is (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one.
What is the SMILES notation for (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one?
The canonical SMILES for (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one is CC1(C)CC(=O)C[C@]2(C1)NC[C@@H](c1ccccc1)c1c2[nH]c2ccccc12.
What is the InChIKey of (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one?
The InChIKey is RDUOSIUGTZVTHR-YADARESESA-N. The full InChI is InChI=1S/C24H26N2O/c1-23(2)12-17(27)13-24(15-23)22-21(18-10-6-7-11-20(18)26-22)19(14-25-24)16-8-4-3-5-9-16/h3-11,19,25-26H,12-15H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one?
(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one has a molecular weight of 358.49 g/mol, XLogP of 4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one is sourced from PubChem (CID 2554408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).