[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid

C15H15Cl2N3O3 — CID 170169546

IUPAC[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CNC(=O)O
InChIInChI=1S/C15H15Cl2N3O3/c1-7-12-8-2-3-9(16)13(17)14(8)19-10(12)4-5-20(7)11(21)6-18-15(22)23/h2-3,7,18-19H,4-6H2,1H3,(H,22,23)
InChIKeyZNQKNHIYVOPALU-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.19
Rot. Bonds2

About [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid

[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid (PubChem CID 170169546) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid
PubChem CID170169546
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Name[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CNC(=O)O
InChIInChI=1S/C15H15Cl2N3O3/c1-7-12-8-2-3-9(16)13(17)14(8)19-10(12)4-5-20(7)11(21)6-18-15(22)23/h2-3,7,18-19H,4-6H2,1H3,(H,22,23)
InChIKeyZNQKNHIYVOPALU-UHFFFAOYSA-N
XLogP3.19
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
CID 139388841
(r)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666968
1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034425
1-[(3R)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227271
1-[(3S)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 170666972
US20230391786, Example 116
CID 170795225
cGAS-IN-2
CID 171034419
1-[(1S,3S)-6,7-dichloro-1,3-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034422
1-[(3R)-6,7-dichloro-3-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034424
1-[(3S)-6,7-dichloro-3-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034428
3-[(6-chloro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 162659445

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid?
The IUPAC name of [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid (CID 170169546) is [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid is CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CNC(=O)O.
What is the InChIKey of [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid?
The InChIKey is ZNQKNHIYVOPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-7-12-8-2-3-9(16)13(17)14(8)19-10(12)4-5-20(7)11(21)6-18-15(22)23/h2-3,7,18-19H,4-6H2,1H3,(H,22,23).
What are the key properties of [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid?
[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid has a molecular weight of 356.21 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 170169546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).