4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one

C29H32N2O5 — CID 159189248

IUPAC4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3c(C)c[nH]c3c(-c3ccc(C)cc3)n2)ccc1OCCO
InChIInChI=1S/C29H32N2O5/c1-18-5-7-20(8-6-18)27-28-22(19(2)17-30-28)16-26(31-27)29(3,34)12-11-23(33)21-9-10-24(36-14-13-32)25(15-21)35-4/h5-10,15-17,30,32,34H,11-14H2,1-4H3
InChIKeyYTSQJBBAEGTBQE-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.10
Rot. Bonds10

About 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one

4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one (PubChem CID 159189248) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one
PubChem CID159189248
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3c(C)c[nH]c3c(-c3ccc(C)cc3)n2)ccc1OCCO
InChIInChI=1S/C29H32N2O5/c1-18-5-7-20(8-6-18)27-28-22(19(2)17-30-28)16-26(31-27)29(3,34)12-11-23(33)21-9-10-24(36-14-13-32)25(15-21)35-4/h5-10,15-17,30,32,34H,11-14H2,1-4H3
InChIKeyYTSQJBBAEGTBQE-UHFFFAOYSA-N
XLogP5.10
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[6-(2,7-dimethyl-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 158446167
(4S)-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;(4S)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;(4R)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one
CID 167595758
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157438514
1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one
CID 158874415
4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 162103583
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 160789718
4-[3,3-dimethyl-7-(7-methyl-1H-indol-3-yl)-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158718149
4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 152876435
4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 162241747
(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 167707796
N-[2-[2-(4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]acetamide
CID 153153634
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one?
The IUPAC name of 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one (CID 159189248) is 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one?
The canonical SMILES for 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc3c(C)c[nH]c3c(-c3ccc(C)cc3)n2)ccc1OCCO.
What is the InChIKey of 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one?
The InChIKey is YTSQJBBAEGTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-18-5-7-20(8-6-18)27-28-22(19(2)17-30-28)16-26(31-27)29(3,34)12-11-23(33)21-9-10-24(36-14-13-32)25(15-21)35-4/h5-10,15-17,30,32,34H,11-14H2,1-4H3.
What are the key properties of 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one?
4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one has a molecular weight of 488.58 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[3-methyl-7-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]pentan-1-one is sourced from PubChem (CID 159189248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).