[9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone

C21H18N2O4 — CID 121478909

IUPAC[9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)c2cnc3c(c2)c2ccccc2n3CCO)c1
InChIInChI=1S/C21H18N2O4/c1-27-14-6-7-19(25)17(11-14)20(26)13-10-16-15-4-2-3-5-18(15)23(8-9-24)21(16)22-12-13/h2-7,10-12,24-25H,8-9H2,1H3
InChIKeyQIBAPVAKRXKHQR-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.13
Rot. Bonds5

About [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone

[9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone (PubChem CID 121478909) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone
PubChem CID121478909
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)c2cnc3c(c2)c2ccccc2n3CCO)c1
InChIInChI=1S/C21H18N2O4/c1-27-14-6-7-19(25)17(11-14)20(26)13-10-16-15-4-2-3-5-18(15)23(8-9-24)21(16)22-12-13/h2-7,10-12,24-25H,8-9H2,1H3
InChIKeyQIBAPVAKRXKHQR-UHFFFAOYSA-N
XLogP3.13
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The IUPAC name of [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone (CID 121478909) is [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The canonical SMILES for [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone is COc1ccc(O)c(C(=O)c2cnc3c(c2)c2ccccc2n3CCO)c1.
What is the InChIKey of [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The InChIKey is QIBAPVAKRXKHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-27-14-6-7-19(25)17(11-14)20(26)13-10-16-15-4-2-3-5-18(15)23(8-9-24)21(16)22-12-13/h2-7,10-12,24-25H,8-9H2,1H3.
What are the key properties of [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
[9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone has a molecular weight of 362.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-hydroxyethyl)pyrido[2,3-b]indol-3-yl]-(2-hydroxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 121478909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).