2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate

C14H17N2O2- — CID 172675804

IUPAC2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
SMILESCN1CC[C@@H]2Nc3ccc(CC(=O)[O-])cc3[C@@H]2C1
InChIInChI=1S/C14H18N2O2/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18)/p-1/t11-,13-/m0/s1
InChIKeyZFVURADTQOCIKU-AAEUAGOBSA-M
MW245.30 g/mol
LogP0.19
Rot. Bonds2

About 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate

2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate (PubChem CID 172675804) has the molecular formula C14H17N2O2- and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate.

Molecular Properties

Compound Name2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
PubChem CID172675804
Molecular FormulaC14H17N2O2-
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
SMILESCN1CC[C@@H]2Nc3ccc(CC(=O)[O-])cc3[C@@H]2C1
InChIInChI=1S/C14H18N2O2/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18)/p-1/t11-,13-/m0/s1
InChIKeyZFVURADTQOCIKU-AAEUAGOBSA-M
XLogP0.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The IUPAC name of 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate (CID 172675804) is 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate.
What is the SMILES notation for 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The canonical SMILES for 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate is CN1CC[C@@H]2Nc3ccc(CC(=O)[O-])cc3[C@@H]2C1.
What is the InChIKey of 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The InChIKey is ZFVURADTQOCIKU-AAEUAGOBSA-M. The full InChI is InChI=1S/C14H18N2O2/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18)/p-1/t11-,13-/m0/s1.
What are the key properties of 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate has a molecular weight of 245.30 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate is sourced from PubChem (CID 172675804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).