2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one

C16H21BrN2O — CID 3646399

IUPAC2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)C(C)Br
InChIInChI=1S/C16H21BrN2O/c1-10-4-5-14-12(8-10)13-9-18(3)7-6-15(13)19(14)16(20)11(2)17/h4-5,8,11,13,15H,6-7,9H2,1-3H3
InChIKeyWHGSOHNKNMRDEK-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.91
Rot. Bonds1

About 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one

2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one (PubChem CID 3646399) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
PubChem CID3646399
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)C(C)Br
InChIInChI=1S/C16H21BrN2O/c1-10-4-5-14-12(8-10)13-9-18(3)7-6-15(13)19(14)16(20)11(2)17/h4-5,8,11,13,15H,6-7,9H2,1-3H3
InChIKeyWHGSOHNKNMRDEK-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one (CID 3646399) is 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
The InChIKey is WHGSOHNKNMRDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-10-4-5-14-12(8-10)13-9-18(3)7-6-15(13)19(14)16(20)11(2)17/h4-5,8,11,13,15H,6-7,9H2,1-3H3.
What are the key properties of 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one?
2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one has a molecular weight of 337.26 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one is sourced from PubChem (CID 3646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).