methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate

C14H11N3O3 — CID 146382322

IUPACmethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1
InChIInChI=1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)
InChIKeyVWLWMDNSPZUJAS-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.60
Rot. Bonds2

About methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 146382322) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID146382322
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Namemethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1
InChIInChI=1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)
InChIKeyVWLWMDNSPZUJAS-UHFFFAOYSA-N
XLogP1.60
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 146382322) is methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1.
What is the InChIKey of methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VWLWMDNSPZUJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18).
What are the key properties of methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 146382322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).