2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C30H26ClN3O3 — CID 118715189

IUPAC2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1noc(C2CC2)c1Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(Cc3ccccc3)nc21
InChIInChI=1S/C30H26ClN3O3/c1-18-26(29(37-33-18)20-7-8-20)15-21-14-23(31)9-12-27(21)34-17-22(16-28(35)36)25-11-10-24(32-30(25)34)13-19-5-3-2-4-6-19/h2-6,9-12,14,17,20H,7-8,13,15-16H2,1H3,(H,35,36)
InChIKeyPYWCNWSIWXMPPB-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.66
Rot. Bonds8

About 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715189) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715189
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Name2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1noc(C2CC2)c1Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(Cc3ccccc3)nc21
InChIInChI=1S/C30H26ClN3O3/c1-18-26(29(37-33-18)20-7-8-20)15-21-14-23(31)9-12-27(21)34-17-22(16-28(35)36)25-11-10-24(32-30(25)34)13-19-5-3-2-4-6-19/h2-6,9-12,14,17,20H,7-8,13,15-16H2,1H3,(H,35,36)
InChIKeyPYWCNWSIWXMPPB-UHFFFAOYSA-N
XLogP6.66
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715189) is 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1noc(C2CC2)c1Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(Cc3ccccc3)nc21.
What is the InChIKey of 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is PYWCNWSIWXMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-18-26(29(37-33-18)20-7-8-20)15-21-14-23(31)9-12-27(21)34-17-22(16-28(35)36)25-11-10-24(32-30(25)34)13-19-5-3-2-4-6-19/h2-6,9-12,14,17,20H,7-8,13,15-16H2,1H3,(H,35,36).
What are the key properties of 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 512.01 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-1-[4-chloro-2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).