2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid

C29H29ClN2O4 — CID 90435212

IUPAC2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(O)CCC(Oc2cc3nc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C29H29ClN2O4/c1-28(2,27(33)34)29(35)14-12-21(13-15-29)36-25-17-24-23(31-25)16-22(30)26(32-24)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17,21,31,35H,12-15H2,1-2H3,(H,33,34)
InChIKeyGWSCFAPYMBRADH-UHFFFAOYSA-N
MW505.01 g/mol
LogP6.71
Rot. Bonds6

About 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid

2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid (PubChem CID 90435212) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid
PubChem CID90435212
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(O)CCC(Oc2cc3nc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C29H29ClN2O4/c1-28(2,27(33)34)29(35)14-12-21(13-15-29)36-25-17-24-23(31-25)16-22(30)26(32-24)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17,21,31,35H,12-15H2,1-2H3,(H,33,34)
InChIKeyGWSCFAPYMBRADH-UHFFFAOYSA-N
XLogP6.71
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid (CID 90435212) is 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1(O)CCC(Oc2cc3nc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid?
The InChIKey is GWSCFAPYMBRADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-28(2,27(33)34)29(35)14-12-21(13-15-29)36-25-17-24-23(31-25)16-22(30)26(32-24)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17,21,31,35H,12-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid has a molecular weight of 505.01 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 90435212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).