methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C18H19N3O3 — CID 146382280

IUPACmethyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCN(CC)C(=O)c1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C18H19N3O3/c1-4-21(5-2)17(22)16-15-12(10-14(20-16)18(23)24-3)11-8-6-7-9-13(11)19-15/h6-10,19H,4-5H2,1-3H3
InChIKeySDUCCVROEKTEIC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.98
Rot. Bonds4

About methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 146382280) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID146382280
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namemethyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCN(CC)C(=O)c1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C18H19N3O3/c1-4-21(5-2)17(22)16-15-12(10-14(20-16)18(23)24-3)11-8-6-7-9-13(11)19-15/h6-10,19H,4-5H2,1-3H3
InChIKeySDUCCVROEKTEIC-UHFFFAOYSA-N
XLogP2.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 133064076
methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528427
(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid
CID 50906517
1-[(4-methoxyanilino)carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 175438375
methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204520

Frequently Asked Questions

What is the IUPAC name of methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 146382280) is methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCN(CC)C(=O)c1nc(C(=O)OC)cc2c1[nH]c1ccccc12.
What is the InChIKey of methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SDUCCVROEKTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-4-21(5-2)17(22)16-15-12(10-14(20-16)18(23)24-3)11-8-6-7-9-13(11)19-15/h6-10,19H,4-5H2,1-3H3.
What are the key properties of methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 146382280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).