(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol

C22H31ClN2O — CID 35583526

IUPAC(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol
SMILESC[C@@H]1CCCC[C@H]1NC[C@@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2
InChIInChI=1S/C22H31ClN2O/c1-15-7-2-4-11-20(15)24-13-16(26)14-25-21-12-5-3-8-17(21)18-9-6-10-19(23)22(18)25/h6,9-10,15-16,20,24,26H,2-5,7-8,11-14H2,1H3/t15-,16-,20-/m1/s1
InChIKeyZHNJYJRWQXTHLL-JXXFODFXSA-N
MW374.96 g/mol
LogP4.70
Rot. Bonds5

About (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol

(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol (PubChem CID 35583526) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol
PubChem CID35583526
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol
SMILESC[C@@H]1CCCC[C@H]1NC[C@@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2
InChIInChI=1S/C22H31ClN2O/c1-15-7-2-4-11-20(15)24-13-16(26)14-25-21-12-5-3-8-17(21)18-9-6-10-19(23)22(18)25/h6,9-10,15-16,20,24,26H,2-5,7-8,11-14H2,1H3/t15-,16-,20-/m1/s1
InChIKeyZHNJYJRWQXTHLL-JXXFODFXSA-N
XLogP4.70
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol (CID 35583526) is (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol is C[C@@H]1CCCC[C@H]1NC[C@@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2.
What is the InChIKey of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol?
The InChIKey is ZHNJYJRWQXTHLL-JXXFODFXSA-N. The full InChI is InChI=1S/C22H31ClN2O/c1-15-7-2-4-11-20(15)24-13-16(26)14-25-21-12-5-3-8-17(21)18-9-6-10-19(23)22(18)25/h6,9-10,15-16,20,24,26H,2-5,7-8,11-14H2,1H3/t15-,16-,20-/m1/s1.
What are the key properties of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol?
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol has a molecular weight of 374.96 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 35583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).