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

C30H39ClN2O2 — CID 90380178

IUPAC(1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CCCCC2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H39ClN2O2/c1-18-20(3)33(17-22-11-9-8-10-12-22)29-25(18)27(23-13-15-24(31)16-14-23)26(19(2)32-29)28(21(4)34)35-30(5,6)7/h13-16,22,28H,8-12,17H2,1-7H3/t28-/m1/s1
InChIKeyXZQSZQZLTIDKQM-MUUNZHRXSA-N
MW495.11 g/mol
LogP8.31
Rot. Bonds6

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

(1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380178) has the molecular formula C30H39ClN2O2 and a molecular weight of 495.11 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID90380178
Molecular FormulaC30H39ClN2O2
Molecular Weight495.11 g/mol
Exact Mass494.27
IUPAC Name(1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CCCCC2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H39ClN2O2/c1-18-20(3)33(17-22-11-9-8-10-12-22)29-25(18)27(23-13-15-24(31)16-14-23)26(19(2)32-29)28(21(4)34)35-30(5,6)7/h13-16,22,28H,8-12,17H2,1-7H3/t28-/m1/s1
InChIKeyXZQSZQZLTIDKQM-MUUNZHRXSA-N
XLogP8.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.11
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-Tert-butoxy-2-[1-[(4-chloro-3-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209010
(2S)-2-tert-butoxy-2-[4-(3-chloro-4-fluoro-phenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209180
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209203
(2S)-2-tert-butoxy-2-[4-(4-chloro-3-fluoro-phenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209226
(2S)-2-tert-butoxy-2-[1-[(2-chloro-4-fluoro-phenyl)methyl]-4-(4-chlorophenyl)-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209296
2-Tert-butoxy-2-[4-(4-chloro-2-methyl-phenyl)-1-[(4-fluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209430
2-Tert-butoxy-2-[4-(4-chloro-2-fluoro-phenyl)-1-[(4-fluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209435
2-Tert-butoxy-2-[1-[(3-chloro-2-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209442
2-Tert-butoxy-2-[1-[(2-chloro-4-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209456
2-Tert-butoxy-2-[1-[(4-chloro-2-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209470
2-Tert-butoxy-2-[1-[(5-chloro-2-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209490
2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71575976

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380178) is (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CC2CCCCC2)c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is XZQSZQZLTIDKQM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H39ClN2O2/c1-18-20(3)33(17-22-11-9-8-10-12-22)29-25(18)27(23-13-15-24(31)16-14-23)26(19(2)32-29)28(21(4)34)35-30(5,6)7/h13-16,22,28H,8-12,17H2,1-7H3/t28-/m1/s1.
What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 495.11 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).