tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate

C19H23Cl2N3O3 — CID 169197393

IUPACtert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H23Cl2N3O3/c1-10-15-11-5-6-12(20)16(21)17(11)23-13(15)7-8-24(10)14(25)9-22-18(26)27-19(2,3)4/h5-6,10,23H,7-9H2,1-4H3,(H,22,26)
InChIKeyIIYXXQMZUJYOQY-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate (PubChem CID 169197393) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate
PubChem CID169197393
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Nametert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H23Cl2N3O3/c1-10-15-11-5-6-12(20)16(21)17(11)23-13(15)7-8-24(10)14(25)9-22-18(26)27-19(2,3)4/h5-6,10,23H,7-9H2,1-4H3,(H,22,26)
InChIKeyIIYXXQMZUJYOQY-UHFFFAOYSA-N
XLogP4.45
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5,6-dichloro-1H-indol-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 162672411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate (CID 169197393) is tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate is CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate?
The InChIKey is IIYXXQMZUJYOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-10-15-11-5-6-12(20)16(21)17(11)23-13(15)7-8-24(10)14(25)9-22-18(26)27-19(2,3)4/h5-6,10,23H,7-9H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate has a molecular weight of 412.32 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 169197393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).