2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one

C27H29NO2 — CID 102192647

IUPAC2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1c2ccccc2[C@@H](c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)26(29)28-23-17-11-10-16-22(23)25(21-14-8-5-9-15-21)24(28)19-30-18-20-12-6-4-7-13-20/h4-17,24-25H,18-19H2,1-3H3/t24-,25+/m0/s1
InChIKeySFGOLYROYHPIKL-LOSJGSFVSA-N
MW399.53 g/mol
LogP5.80
Rot. Bonds5

About 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one

2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 102192647) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID102192647
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1c2ccccc2[C@@H](c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)26(29)28-23-17-11-10-16-22(23)25(21-14-8-5-9-15-21)24(28)19-30-18-20-12-6-4-7-13-20/h4-17,24-25H,18-19H2,1-3H3/t24-,25+/m0/s1
InChIKeySFGOLYROYHPIKL-LOSJGSFVSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one (CID 102192647) is 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one is CC(C)(C)C(=O)N1c2ccccc2[C@@H](c2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is SFGOLYROYHPIKL-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H29NO2/c1-27(2,3)26(29)28-23-17-11-10-16-22(23)25(21-14-8-5-9-15-21)24(28)19-30-18-20-12-6-4-7-13-20/h4-17,24-25H,18-19H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one?
2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 399.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 102192647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).