(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

C27H30N4 — CID 73348312

IUPAC(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C2CCCCC2)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C27H30N4/c1-27(19-12-6-3-7-13-19)25-21(20-14-8-9-15-22(20)29-25)16-23(31-27)26-28-17-24(30-26)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19,23,29,31H,3,6-7,12-13,16H2,1H3,(H,28,30)/t23-,27?/m0/s1
InChIKeyVOSXUKXXGOUBDV-DCCUJTHKSA-N
MW410.57 g/mol
LogP6.24
Rot. Bonds3

About (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 73348312) has the molecular formula C27H30N4 and a molecular weight of 410.57 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID73348312
Molecular FormulaC27H30N4
Molecular Weight410.57 g/mol
Exact Mass410.25
IUPAC Name(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C2CCCCC2)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C27H30N4/c1-27(19-12-6-3-7-13-19)25-21(20-14-8-9-15-22(20)29-25)16-23(31-27)26-28-17-24(30-26)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19,23,29,31H,3,6-7,12-13,16H2,1H3,(H,28,30)/t23-,27?/m0/s1
InChIKeyVOSXUKXXGOUBDV-DCCUJTHKSA-N
XLogP6.24
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 73348312) is (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is CC1(C2CCCCC2)N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VOSXUKXXGOUBDV-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H30N4/c1-27(19-12-6-3-7-13-19)25-21(20-14-8-9-15-22(20)29-25)16-23(31-27)26-28-17-24(30-26)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19,23,29,31H,3,6-7,12-13,16H2,1H3,(H,28,30)/t23-,27?/m0/s1.
What are the key properties of (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 410.57 g/mol, XLogP of 6.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-1-methyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 73348312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).