benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate

C19H12ClFN2O2 — CID 170776316

IUPACbenzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c([nH]c3ccc(F)cc32)c(Cl)n1
InChIInChI=1S/C19H12ClFN2O2/c20-18-17-14(13-8-12(21)6-7-15(13)22-17)9-16(23-18)19(24)25-10-11-4-2-1-3-5-11/h1-9,22H,10H2
InChIKeyNSEXGVBTAORSGJ-UHFFFAOYSA-N
MW354.77 g/mol
LogP4.87
Rot. Bonds3

About benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate

benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 170776316) has the molecular formula C19H12ClFN2O2 and a molecular weight of 354.77 g/mol. Its IUPAC name is benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID170776316
Molecular FormulaC19H12ClFN2O2
Molecular Weight354.77 g/mol
Exact Mass354.06
IUPAC Namebenzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c([nH]c3ccc(F)cc32)c(Cl)n1
InChIInChI=1S/C19H12ClFN2O2/c20-18-17-14(13-8-12(21)6-7-15(13)22-17)9-16(23-18)19(24)25-10-11-4-2-1-3-5-11/h1-9,22H,10H2
InChIKeyNSEXGVBTAORSGJ-UHFFFAOYSA-N
XLogP4.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 174188709
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
6-fluoro-3-phenoxy-1-phenylmethoxy-9H-carbazole
CID 166768555
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
CID 10266957
(4-fluorophenyl)methyl 3-chloro-1H-indole-2-carboxylate
CID 46459571
(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate
CID 46459757
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
benzyl 3,5-dichloro-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridine-8-carboxylate
CID 146234930
CID 140877200
CID 140877200
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 10927695

Frequently Asked Questions

What is the IUPAC name of benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (CID 170776316) is benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCc1ccccc1)c1cc2c([nH]c3ccc(F)cc32)c(Cl)n1.
What is the InChIKey of benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NSEXGVBTAORSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2/c20-18-17-14(13-8-12(21)6-7-15(13)22-17)9-16(23-18)19(24)25-10-11-4-2-1-3-5-11/h1-9,22H,10H2.
What are the key properties of benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 354.77 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 170776316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).