2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone

C14H14BrCl2N3O — CID 169147827

IUPAC2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
SMILESCn1c2c(c3c(Br)cc(Cl)c(Cl)c31)CN(C(=O)CN)CC2
InChIInChI=1S/C14H14BrCl2N3O/c1-19-10-2-3-20(11(21)5-18)6-7(10)12-8(15)4-9(16)13(17)14(12)19/h4H,2-3,5-6,18H2,1H3
InChIKeyWTOOXJICDWIQSX-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.09
Rot. Bonds1

About 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone

2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 169147827) has the molecular formula C14H14BrCl2N3O and a molecular weight of 391.10 g/mol. Its IUPAC name is 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
PubChem CID169147827
Molecular FormulaC14H14BrCl2N3O
Molecular Weight391.10 g/mol
Exact Mass388.97
IUPAC Name2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
SMILESCn1c2c(c3c(Br)cc(Cl)c(Cl)c31)CN(C(=O)CN)CC2
InChIInChI=1S/C14H14BrCl2N3O/c1-19-10-2-3-20(11(21)5-18)6-7(10)12-8(15)4-9(16)13(17)14(12)19/h4H,2-3,5-6,18H2,1H3
InChIKeyWTOOXJICDWIQSX-UHFFFAOYSA-N
XLogP3.09
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

10-Bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774873
10-Bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774906
10-Bromo-7,8-dichloro-6-(2,2-difluoroethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171775026
(1R)-10-bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 176067041
(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 163227259
1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227329
(S)-2-amino-1-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethan-1-one
CID 169197017
2-Amino-1-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone;ethane
CID 169197027
2-amino-1-(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethan-1-one
CID 169197028
9-Bromo-6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-B]indole
CID 169197084
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(methylamino)ethanone
CID 169197119
(R)-2-amino-1-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethan-1-one
CID 169197127

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone (CID 169147827) is 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone is Cn1c2c(c3c(Br)cc(Cl)c(Cl)c31)CN(C(=O)CN)CC2.
What is the InChIKey of 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is WTOOXJICDWIQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2N3O/c1-19-10-2-3-20(11(21)5-18)6-7(10)12-8(15)4-9(16)13(17)14(12)19/h4H,2-3,5-6,18H2,1H3.
What are the key properties of 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone?
2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 391.10 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 169147827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).