8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole

C14H17ClN2 — CID 68757624

IUPAC8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1Cc2c([nH]c3ccc(Cl)cc23)CC1(C)C
InChIInChI=1S/C14H17ClN2/c1-14(2)7-13-11(8-17(14)3)10-6-9(15)4-5-12(10)16-13/h4-6,16H,7-8H2,1-3H3
InChIKeyALONYXDCDOWBHF-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.59
Rot. Bonds

About 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole

8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 68757624) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole
PubChem CID68757624
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1Cc2c([nH]c3ccc(Cl)cc23)CC1(C)C
InChIInChI=1S/C14H17ClN2/c1-14(2)7-13-11(8-17(14)3)10-6-9(15)4-5-12(10)16-13/h4-6,16H,7-8H2,1-3H3
InChIKeyALONYXDCDOWBHF-UHFFFAOYSA-N
XLogP3.59
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole (CID 68757624) is 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole is CN1Cc2c([nH]c3ccc(Cl)cc23)CC1(C)C.
What is the InChIKey of 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is ALONYXDCDOWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2)7-13-11(8-17(14)3)10-6-9(15)4-5-12(10)16-13/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 248.76 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,3-trimethyl-4,5-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 68757624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).