ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

C14H25ClN2O2 — CID 170905947

IUPACethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2C(CN1)NC1CCCCC12.Cl
InChIInChI=1S/C14H24N2O2.ClH/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;/h9-13,15-16H,2-8H2,1H3;1H
InChIKeyGCKRPSFFSHFQRO-UHFFFAOYSA-N
MW288.82 g/mol
LogP1.48
Rot. Bonds2

About ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride (PubChem CID 170905947) has the molecular formula C14H25ClN2O2 and a molecular weight of 288.82 g/mol. Its IUPAC name is ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
PubChem CID170905947
Molecular FormulaC14H25ClN2O2
Molecular Weight288.82 g/mol
Exact Mass288.16
IUPAC Nameethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2C(CN1)NC1CCCCC12.Cl
InChIInChI=1S/C14H24N2O2.ClH/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;/h9-13,15-16H,2-8H2,1H3;1H
InChIKeyGCKRPSFFSHFQRO-UHFFFAOYSA-N
XLogP1.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride (CID 170905947) is ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride is CCOC(=O)C1CC2C(CN1)NC1CCCCC12.Cl.
What is the InChIKey of ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
The InChIKey is GCKRPSFFSHFQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2.ClH/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;/h9-13,15-16H,2-8H2,1H3;1H.
What are the key properties of ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride has a molecular weight of 288.82 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 170905947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).