1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C24H29ClN2O2 — CID 90380129

IUPAC1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O2/c1-13-15(3)27(8)23-19(13)21(17-9-11-18(25)12-10-17)20(14(2)26-23)22(16(4)28)29-24(5,6)7/h9-12,22H,1-8H3
InChIKeySEDIMPLDQCXOCG-UHFFFAOYSA-N
MW412.96 g/mol
LogP6.26
Rot. Bonds4

About 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380129) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID90380129
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O2/c1-13-15(3)27(8)23-19(13)21(17-9-11-18(25)12-10-17)20(14(2)26-23)22(16(4)28)29-24(5,6)7/h9-12,22H,1-8H3
InChIKeySEDIMPLDQCXOCG-UHFFFAOYSA-N
XLogP6.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Related Compounds

(1S)-1-[4-(4-chlorophenyl)-1-(3-isocyanopropyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 157132761
(1S)-1-[4-(4-chlorophenyl)-1-(cyclopentylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 90380146
2-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576193
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576042
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 142730179
(2S)-2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576409
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576113
(2S)-2-[4-(4-chlorophenyl)-1-[(4,4-dimethyloxetan-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 142730185
methyl 2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90374196
methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 162734848
(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576602
methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90374443

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380129) is 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is SEDIMPLDQCXOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-13-15(3)27(8)23-19(13)21(17-9-11-18(25)12-10-17)20(14(2)26-23)22(16(4)28)29-24(5,6)7/h9-12,22H,1-8H3.
What are the key properties of 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 412.96 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).