4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane

C27H31ClN2O5 — CID 145357797

About 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane

4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane (PubChem CID 145357797) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane
• PubChem CID: 145357797
• Molecular Formula: C27H31ClN2O5
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.19
• IUPAC Name: 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane
• SMILES: CC.O=C(O)C1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C25H25ClN2O5.C2H6/c26-20-10-21-22(11-23(27-21)33-19-9-18(12-29)32-13-19)28-24(20)16-5-1-14(2-6-16)15-3-7-17(8-4-15)25(30)31;1-2/h1-3,5-6,10-11,17-19,27,29H,4,7-9,12-13H2,(H,30,31);1-2H3/t17?,18-,19-;/m0./s1
• InChIKey: ISVPNCKECFXCCH-NZZIGVLWSA-N
• XLogP: 5.71
• TPSA: 104.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane?

The IUPAC name of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane (CID 145357797) is 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane.

What is the SMILES notation for 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane?

The canonical SMILES for 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane is CC.O=C(O)C1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)cc2)CC1.

What is the InChIKey of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane?

The InChIKey is ISVPNCKECFXCCH-NZZIGVLWSA-N. The full InChI is InChI=1S/C25H25ClN2O5.C2H6/c26-20-10-21-22(11-23(27-21)33-19-9-18(12-29)32-13-19)28-24(20)16-5-1-14(2-6-16)15-3-7-17(8-4-15)25(30)31;1-2/h1-3,5-6,10-11,17-19,27,29H,4,7-9,12-13H2,(H,30,31);1-2H3/t17?,18-,19-;/m0./s1.

What are the key properties of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane?

4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane has a molecular weight of 499.01 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane is sourced from PubChem (CID 145357797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).