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

C18H13N3O2 — CID 10266957

IUPACbenzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(nn1)[nH]c1ccccc12
InChIInChI=1S/C18H13N3O2/c22-18(23-11-12-6-2-1-3-7-12)16-10-14-13-8-4-5-9-15(13)19-17(14)21-20-16/h1-10H,11H2,(H,19,21)
InChIKeyGFSUAESFZBNXQJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.47
Rot. Bonds3

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

benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate (PubChem CID 10266957) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
PubChem CID10266957
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namebenzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(nn1)[nH]c1ccccc12
InChIInChI=1S/C18H13N3O2/c22-18(23-11-12-6-2-1-3-7-12)16-10-14-13-8-4-5-9-15(13)19-17(14)21-20-16/h1-10H,11H2,(H,19,21)
InChIKeyGFSUAESFZBNXQJ-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 170776316
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 157302089
benzyl 1-iodotriazole-4-carboxylate
CID 155038216
3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
CID 91757662
9H-pyrido[2,3-b]indole-3-carboxamide
CID 69263092
benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
CID 68573887
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
(4-fluorophenyl)methyl 3-chloro-1H-indole-2-carboxylate
CID 46459571
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656

Frequently Asked Questions

What is the IUPAC name of benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate (CID 10266957) is benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate is O=C(OCc1ccccc1)c1cc2c(nn1)[nH]c1ccccc12.
What is the InChIKey of benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate?
The InChIKey is GFSUAESFZBNXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-18(23-11-12-6-2-1-3-7-12)16-10-14-13-8-4-5-9-15(13)19-17(14)21-20-16/h1-10H,11H2,(H,19,21).
What are the key properties of benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate?
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10266957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).