2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone

C14H15Cl2N3O — CID 169197127

IUPAC2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
SMILESC[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CN
InChIInChI=1S/C14H15Cl2N3O/c1-7-12-8-2-3-9(15)13(16)14(8)18-10(12)4-5-19(7)11(20)6-17/h2-3,7,18H,4-6,17H2,1H3/t7-/m1/s1
InChIKeyKBPBOMQDALNHMG-SSDOTTSWSA-N
MW312.20 g/mol
LogP2.88
Rot. Bonds1

About 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone

2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone (PubChem CID 169197127) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
PubChem CID169197127
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
SMILESC[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CN
InChIInChI=1S/C14H15Cl2N3O/c1-7-12-8-2-3-9(15)13(16)14(8)18-10(12)4-5-19(7)11(20)6-17/h2-3,7,18H,4-6,17H2,1H3/t7-/m1/s1
InChIKeyKBPBOMQDALNHMG-SSDOTTSWSA-N
XLogP2.88
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
The IUPAC name of 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone (CID 169197127) is 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone is C[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CN.
What is the InChIKey of 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
The InChIKey is KBPBOMQDALNHMG-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-7-12-8-2-3-9(15)13(16)14(8)18-10(12)4-5-19(7)11(20)6-17/h2-3,7,18H,4-6,17H2,1H3/t7-/m1/s1.
What are the key properties of 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone has a molecular weight of 312.20 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone is sourced from PubChem (CID 169197127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).