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

C17H16N2O4 — CID 14436933

IUPACmethyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)CCc1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C17H16N2O4/c1-22-15(20)8-7-13-16-11(9-14(18-13)17(21)23-2)10-5-3-4-6-12(10)19-16/h3-6,9,19H,7-8H2,1-2H3
InChIKeyVHSAKLVCJZOGTM-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.61
Rot. Bonds4

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

methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 14436933) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID14436933
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)CCc1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C17H16N2O4/c1-22-15(20)8-7-13-16-11(9-14(18-13)17(21)23-2)10-5-3-4-6-12(10)19-16/h3-6,9,19H,7-8H2,1-2H3
InChIKeyVHSAKLVCJZOGTM-UHFFFAOYSA-N
XLogP2.61
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 14436933) is methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)CCc1nc(C(=O)OC)cc2c1[nH]c1ccccc12.
What is the InChIKey of methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VHSAKLVCJZOGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-15(20)8-7-13-16-11(9-14(18-13)17(21)23-2)10-5-3-4-6-12(10)19-16/h3-6,9,19H,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-3-oxopropyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14436933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).