(4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C16H22N2O2S — CID 125255379

IUPAC(4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCCN1c2ccccc2[C@H]2CN(S(=O)(=O)C3CC3)CC[C@@H]21
InChIInChI=1S/C16H22N2O2S/c1-2-18-15-6-4-3-5-13(15)14-11-17(10-9-16(14)18)21(19,20)12-7-8-12/h3-6,12,14,16H,2,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyCCHXEWPSYHXVFI-ZBFHGGJFSA-N
MW306.43 g/mol
LogP2.18
Rot. Bonds3

About (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 125255379) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID125255379
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCCN1c2ccccc2[C@H]2CN(S(=O)(=O)C3CC3)CC[C@@H]21
InChIInChI=1S/C16H22N2O2S/c1-2-18-15-6-4-3-5-13(15)14-11-17(10-9-16(14)18)21(19,20)12-7-8-12/h3-6,12,14,16H,2,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyCCHXEWPSYHXVFI-ZBFHGGJFSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 125255379) is (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is CCN1c2ccccc2[C@H]2CN(S(=O)(=O)C3CC3)CC[C@@H]21.
What is the InChIKey of (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is CCHXEWPSYHXVFI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-18-15-6-4-3-5-13(15)14-11-17(10-9-16(14)18)21(19,20)12-7-8-12/h3-6,12,14,16H,2,7-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 306.43 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-2-cyclopropylsulfonyl-5-ethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 125255379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).