2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol

C20H32N2O — CID 11186163

IUPAC2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol
SMILESCN1[C@H](C(C)(C)O)CC2c3ccccc3NC2[C@@H]1CC(C)(C)C
InChIInChI=1S/C20H32N2O/c1-19(2,3)12-16-18-14(11-17(22(16)6)20(4,5)23)13-9-7-8-10-15(13)21-18/h7-10,14,16-18,21,23H,11-12H2,1-6H3/t14?,16-,17-,18?/m0/s1
InChIKeyGECVEWGXYGJLBQ-YCHGYYGWSA-N
MW316.49 g/mol
LogP3.84
Rot. Bonds2

About 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol

2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol (PubChem CID 11186163) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol
PubChem CID11186163
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol
SMILESCN1[C@H](C(C)(C)O)CC2c3ccccc3NC2[C@@H]1CC(C)(C)C
InChIInChI=1S/C20H32N2O/c1-19(2,3)12-16-18-14(11-17(22(16)6)20(4,5)23)13-9-7-8-10-15(13)21-18/h7-10,14,16-18,21,23H,11-12H2,1-6H3/t14?,16-,17-,18?/m0/s1
InChIKeyGECVEWGXYGJLBQ-YCHGYYGWSA-N
XLogP3.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol (CID 11186163) is 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol is CN1[C@H](C(C)(C)O)CC2c3ccccc3NC2[C@@H]1CC(C)(C)C.
What is the InChIKey of 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol?
The InChIKey is GECVEWGXYGJLBQ-YCHGYYGWSA-N. The full InChI is InChI=1S/C20H32N2O/c1-19(2,3)12-16-18-14(11-17(22(16)6)20(4,5)23)13-9-7-8-10-15(13)21-18/h7-10,14,16-18,21,23H,11-12H2,1-6H3/t14?,16-,17-,18?/m0/s1.
What are the key properties of 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol?
2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol has a molecular weight of 316.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 11186163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).