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

C13H13Cl2N3O — CID 169197028

IUPAC2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C13H13Cl2N3O/c14-9-2-1-7-8-6-18(11(19)5-16)4-3-10(8)17-13(7)12(9)15/h1-2,17H,3-6,16H2
InChIKeyXTGKLEZCQMSWOL-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.32
Rot. Bonds1

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

2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 169197028) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID169197028
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C13H13Cl2N3O/c14-9-2-1-7-8-6-18(11(19)5-16)4-3-10(8)17-13(7)12(9)15/h1-2,17H,3-6,16H2
InChIKeyXTGKLEZCQMSWOL-UHFFFAOYSA-N
XLogP2.32
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.32
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-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 169197028) is 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is NCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1.
What is the InChIKey of 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is XTGKLEZCQMSWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c14-9-2-1-7-8-6-18(11(19)5-16)4-3-10(8)17-13(7)12(9)15/h1-2,17H,3-6,16H2.
What are the key properties of 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 298.17 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 169197028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).