(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]

C27H34ClN2+ — CID 2405413

IUPAC(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
SMILESCCC(C)(C)C1CCC2(CC1)[NH2+]C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12
InChIInChI=1S/C27H33ClN2/c1-4-26(2,3)18-13-15-27(16-14-18)25-24(20-10-6-8-12-23(20)30-25)21(17-29-27)19-9-5-7-11-22(19)28/h5-12,18,21,29-30H,4,13-17H2,1-3H3/p+1/t18?,21-,27?/m0/s1
InChIKeyXRISYWSZCMHWOD-XESUAWAGSA-O
MW422.04 g/mol
LogP6.35
Rot. Bonds3

About (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]

(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane] (PubChem CID 2405413) has the molecular formula C27H34ClN2+ and a molecular weight of 422.04 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane].

Molecular Properties

Compound Name(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
PubChem CID2405413
Molecular FormulaC27H34ClN2+
Molecular Weight422.04 g/mol
Exact Mass421.24
IUPAC Name(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
SMILESCCC(C)(C)C1CCC2(CC1)[NH2+]C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12
InChIInChI=1S/C27H33ClN2/c1-4-26(2,3)18-13-15-27(16-14-18)25-24(20-10-6-8-12-23(20)30-25)21(17-29-27)19-9-5-7-11-22(19)28/h5-12,18,21,29-30H,4,13-17H2,1-3H3/p+1/t18?,21-,27?/m0/s1
InChIKeyXRISYWSZCMHWOD-XESUAWAGSA-O
XLogP6.35
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.04
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane] with MolForge

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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
(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2393904
4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 2415714
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
4'-(2-methylbutan-2-yl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 114709541
(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2405587
(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
4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 47018799
(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]
CID 2094109
(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
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 63406990

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]?
The IUPAC name of (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) is (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane].
What is the SMILES notation for (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]?
The canonical SMILES for (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane] is CCC(C)(C)C1CCC2(CC1)[NH2+]C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12.
What is the InChIKey of (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]?
The InChIKey is XRISYWSZCMHWOD-XESUAWAGSA-O. The full InChI is InChI=1S/C27H33ClN2/c1-4-26(2,3)18-13-15-27(16-14-18)25-24(20-10-6-8-12-23(20)30-25)21(17-29-27)19-9-5-7-11-22(19)28/h5-12,18,21,29-30H,4,13-17H2,1-3H3/p+1/t18?,21-,27?/m0/s1.
What are the key properties of (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]?
(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane] has a molecular weight of 422.04 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane] is sourced from PubChem (CID 2405413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).