N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C32H29N3O3 — CID 59812145

IUPACN-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(NC1CCC(O)CC1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIInChI=1S/C32H29N3O3/c36-25-16-14-24(15-17-25)35-32(37)22-12-10-21(11-13-22)29-20-34-31-28(29)18-23(19-33-31)27-8-4-5-9-30(27)38-26-6-2-1-3-7-26/h1-13,18-20,24-25,36H,14-17H2,(H,33,34)(H,35,37)
InChIKeyDRSRWROVUFSIQA-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.72
Rot. Bonds6

About N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 59812145) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID59812145
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC NameN-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(NC1CCC(O)CC1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIInChI=1S/C32H29N3O3/c36-25-16-14-24(15-17-25)35-32(37)22-12-10-21(11-13-22)29-20-34-31-28(29)18-23(19-33-31)27-8-4-5-9-30(27)38-26-6-2-1-3-7-26/h1-13,18-20,24-25,36H,14-17H2,(H,33,34)(H,35,37)
InChIKeyDRSRWROVUFSIQA-UHFFFAOYSA-N
XLogP6.72
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 59812145) is N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is O=C(NC1CCC(O)CC1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is DRSRWROVUFSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-25-16-14-24(15-17-25)35-32(37)22-12-10-21(11-13-22)29-20-34-31-28(29)18-23(19-33-31)27-8-4-5-9-30(27)38-26-6-2-1-3-7-26/h1-13,18-20,24-25,36H,14-17H2,(H,33,34)(H,35,37).
What are the key properties of N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 503.60 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 59812145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).