ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate

C20H17N3O2 — CID 122187132

IUPACethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3cccnc3)c2cn1
InChIInChI=1S/C20H17N3O2/c1-2-25-20(24)17-10-16-15-7-3-4-8-18(15)23(19(16)12-22-17)13-14-6-5-9-21-11-14/h3-12H,2,13H2,1H3
InChIKeyNFVGGJKESGBVSY-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.81
Rot. Bonds4

About ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate

ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 122187132) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
PubChem CID122187132
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Nameethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3cccnc3)c2cn1
InChIInChI=1S/C20H17N3O2/c1-2-25-20(24)17-10-16-15-7-3-4-8-18(15)23(19(16)12-22-17)13-14-6-5-9-21-11-14/h3-12H,2,13H2,1H3
InChIKeyNFVGGJKESGBVSY-UHFFFAOYSA-N
XLogP3.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate (CID 122187132) is ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3cccnc3)c2cn1.
What is the InChIKey of ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NFVGGJKESGBVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-25-20(24)17-10-16-15-7-3-4-8-18(15)23(19(16)12-22-17)13-14-6-5-9-21-11-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate?
ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122187132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).