4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid

C28H26N2O5 — CID 67222377

IUPAC4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid
SMILESCc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4cnccc43)C[C@H]2c2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C28H26N2O5/c1-17-3-6-19(7-4-17)28(33)34-16-25-23(22-13-18(2)5-8-21(22)27(31)32)14-26(35-25)30-12-10-20-15-29-11-9-24(20)30/h3-13,15,23,25-26H,14,16H2,1-2H3,(H,31,32)/t23-,25-,26+/m0/s1
InChIKeyXQUBJJAJXXOCBA-AYRHNUGRSA-N
MW470.53 g/mol
LogP5.28
Rot. Bonds6

About 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid

4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid (PubChem CID 67222377) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid
PubChem CID67222377
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid
SMILESCc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4cnccc43)C[C@H]2c2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C28H26N2O5/c1-17-3-6-19(7-4-17)28(33)34-16-25-23(22-13-18(2)5-8-21(22)27(31)32)14-26(35-25)30-12-10-20-15-29-11-9-24(20)30/h3-13,15,23,25-26H,14,16H2,1-2H3,(H,31,32)/t23-,25-,26+/m0/s1
InChIKeyXQUBJJAJXXOCBA-AYRHNUGRSA-N
XLogP5.28
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid?
The IUPAC name of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid (CID 67222377) is 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid?
The canonical SMILES for 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid is Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4cnccc43)C[C@H]2c2cc(C)ccc2C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid?
The InChIKey is XQUBJJAJXXOCBA-AYRHNUGRSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-17-3-6-19(7-4-17)28(33)34-16-25-23(22-13-18(2)5-8-21(22)27(31)32)14-26(35-25)30-12-10-20-15-29-11-9-24(20)30/h3-13,15,23,25-26H,14,16H2,1-2H3,(H,31,32)/t23-,25-,26+/m0/s1.
What are the key properties of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid?
4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-pyrrolo[3,2-c]pyridin-1-yloxolan-3-yl]benzoic acid is sourced from PubChem (CID 67222377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).