(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H36ClN3O3 — CID 71575752

IUPAC(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CCN2CCCC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H36ClN3O3/c1-17-19(3)32(16-15-31-13-7-8-14-31)26-22(17)24(20-9-11-21(29)12-10-20)23(18(2)30-26)25(27(33)34)35-28(4,5)6/h9-12,25H,7-8,13-16H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyGIVPDSGCOLUPFZ-VWLOTQADSA-N
MW498.07 g/mol
LogP6.32
Rot. Bonds7

About (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575752) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575752
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CCN2CCCC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H36ClN3O3/c1-17-19(3)32(16-15-31-13-7-8-14-31)26-22(17)24(20-9-11-21(29)12-10-20)23(18(2)30-26)25(27(33)34)35-28(4,5)6/h9-12,25H,7-8,13-16H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyGIVPDSGCOLUPFZ-VWLOTQADSA-N
XLogP6.32
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575752) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CCN2CCCC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GIVPDSGCOLUPFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-17-19(3)32(16-15-31-13-7-8-14-31)26-22(17)24(20-9-11-21(29)12-10-20)23(18(2)30-26)25(27(33)34)35-28(4,5)6/h9-12,25H,7-8,13-16H2,1-6H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 498.07 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).