benzyl 9H-pyrido[3,4-b]indole-3-carboxylate

C19H14N2O2 — CID 12957539

IUPACbenzyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H14N2O2/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17/h1-11,21H,12H2
InChIKeyRIBGRHBSANWOGP-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.07
Rot. Bonds3

About benzyl 9H-pyrido[3,4-b]indole-3-carboxylate

benzyl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12957539) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is benzyl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12957539
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Namebenzyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H14N2O2/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17/h1-11,21H,12H2
InChIKeyRIBGRHBSANWOGP-UHFFFAOYSA-N
XLogP4.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 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

benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 157302089
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
CID 10266957
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
N-(3-aminopropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 3009464
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
CID 71546314

Frequently Asked Questions

What is the IUPAC name of benzyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 12957539) is benzyl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCc1ccccc1)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of benzyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RIBGRHBSANWOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17/h1-11,21H,12H2.
What are the key properties of benzyl 9H-pyrido[3,4-b]indole-3-carboxylate?
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12957539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).