(S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol

C30H31N3O3 — CID 53244049

IUPAC(S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
SMILESO=[N+]([O-])c1ccc([C@@H]2N[C@H]([C@@H](O)C3CCCCC3)[C@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C30H31N3O3/c34-30(21-11-5-2-6-12-21)29-25(19-9-3-1-4-10-19)26-23-13-7-8-14-24(23)31-28(26)27(32-29)20-15-17-22(18-16-20)33(35)36/h1,3-4,7-10,13-18,21,25,27,29-32,34H,2,5-6,11-12H2/t25-,27+,29+,30+/m1/s1
InChIKeyOYRDCOHWMHROSJ-NCDXVWQWSA-N
MW481.60 g/mol
LogP6.21
Rot. Bonds5

About (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol

(S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol (PubChem CID 53244049) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol.

Molecular Properties

Compound Name(S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
PubChem CID53244049
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name(S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
SMILESO=[N+]([O-])c1ccc([C@@H]2N[C@H]([C@@H](O)C3CCCCC3)[C@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C30H31N3O3/c34-30(21-11-5-2-6-12-21)29-25(19-9-3-1-4-10-19)26-23-13-7-8-14-24(23)31-28(26)27(32-29)20-15-17-22(18-16-20)33(35)36/h1,3-4,7-10,13-18,21,25,27,29-32,34H,2,5-6,11-12H2/t25-,27+,29+,30+/m1/s1
InChIKeyOYRDCOHWMHROSJ-NCDXVWQWSA-N
XLogP6.21
TPSA91.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol?
The IUPAC name of (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol (CID 53244049) is (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol.
What is the SMILES notation for (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol?
The canonical SMILES for (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol is O=[N+]([O-])c1ccc([C@@H]2N[C@H]([C@@H](O)C3CCCCC3)[C@H](c3ccccc3)c3c2[nH]c2ccccc32)cc1.
What is the InChIKey of (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol?
The InChIKey is OYRDCOHWMHROSJ-NCDXVWQWSA-N. The full InChI is InChI=1S/C30H31N3O3/c34-30(21-11-5-2-6-12-21)29-25(19-9-3-1-4-10-19)26-23-13-7-8-14-24(23)31-28(26)27(32-29)20-15-17-22(18-16-20)33(35)36/h1,3-4,7-10,13-18,21,25,27,29-32,34H,2,5-6,11-12H2/t25-,27+,29+,30+/m1/s1.
What are the key properties of (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol?
(S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol has a molecular weight of 481.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclohexyl-[(1S,3S,4R)-1-(4-nitrophenyl)-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol is sourced from PubChem (CID 53244049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).