2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid

C62H63N5O5S — CID 159848765

IUPAC2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid
SMILESCC(C)(C(=O)O)C(c1ccccc1)c1ccc2[nH]ccc2c1.Cn1ccc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nccs3)ccc21.Cn1ccc2cc(C(c3ccccc3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C23H23N3OS.C20H21NO2.C19H19NO2/c1-23(2,21(27)25-22-24-12-14-28-22)20(16-7-5-4-6-8-16)18-9-10-19-17(15-18)11-13-26(19)3;1-20(2,19(22)23)18(14-7-5-4-6-8-14)16-9-10-17-15(13-16)11-12-21(17)3;1-19(2,18(21)22)17(13-6-4-3-5-7-13)15-8-9-16-14(12-15)10-11-20-16/h4-15,20H,1-3H3,(H,24,25,27);4-13,18H,1-3H3,(H,22,23);3-12,17,20H,1-2H3,(H,21,22)
InChIKeyNPQOHCOTNHJGEV-UHFFFAOYSA-N
MW990.28 g/mol
LogP14.26
Rot. Bonds13

About 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid

2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid (PubChem CID 159848765) has the molecular formula C62H63N5O5S and a molecular weight of 990.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid
PubChem CID159848765
Molecular FormulaC62H63N5O5S
Molecular Weight990.28 g/mol
Exact Mass989.45
IUPAC Name2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid
SMILESCC(C)(C(=O)O)C(c1ccccc1)c1ccc2[nH]ccc2c1.Cn1ccc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nccs3)ccc21.Cn1ccc2cc(C(c3ccccc3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C23H23N3OS.C20H21NO2.C19H19NO2/c1-23(2,21(27)25-22-24-12-14-28-22)20(16-7-5-4-6-8-16)18-9-10-19-17(15-18)11-13-26(19)3;1-20(2,19(22)23)18(14-7-5-4-6-8-14)16-9-10-17-15(13-16)11-12-21(17)3;1-19(2,18(21)22)17(13-6-4-3-5-7-13)15-8-9-16-14(12-15)10-11-20-16/h4-15,20H,1-3H3,(H,24,25,27);4-13,18H,1-3H3,(H,22,23);3-12,17,20H,1-2H3,(H,21,22)
InChIKeyNPQOHCOTNHJGEV-UHFFFAOYSA-N
XLogP14.26
TPSA142.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.28
LogP ≤ 514.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid with MolForge

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Related Compounds

3-(1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(thiazol-2-yl)propanamide
CID 59252846
3-(1-(4-fluorophenyl)-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(thiazol-2-yl)propanamide
CID 59252882
2,2-dimethyl-3-phenyl-3-(2-pyridin-2-yl-1H-indol-5-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 59252743
2,2-dimethyl-3-phenyl-3-(2-pyridin-4-yl-1H-indol-5-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 59252798
3-(3-cyano-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(thiazol-2-yl)propanamide
CID 59252802
2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propanamide
CID 59252806
2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 59252847
2,2-dimethyl-3-[2-(4-methylphenyl)-1H-indol-5-yl]-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 59252873
2-cyclopentyl-2-[4-(1H-indol-5-yl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 141042998
1-[(Z)-but-2-en-2-yl]-2-methylbenzene;2-(1H-indol-3-yl)-N-(1,3-thiazol-2-yl)acetamide;4-(1H-indol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 143568871
ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849284
benzhydrylidenehydrazine;2,2-dimethyl-3-phenyl-3-(2-pyridin-2-yl-1H-indol-5-yl)-N-(1,3-thiazol-2-yl)propanamide;methyl 3-[4-(2-benzhydrylidenehydrazinyl)phenyl]-2,2-dimethyl-3-phenylpropanoate;methyl 3-(4-bromophenyl)-2,2-dimethyl-3-phenylpropanoate;methyl 2,2-dimethyl-3-phenyl-3-(2-pyridin-2-yl-1H-indol-5-yl)propanoate
CID 157234589

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid (CID 159848765) is 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid is CC(C)(C(=O)O)C(c1ccccc1)c1ccc2[nH]ccc2c1.Cn1ccc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nccs3)ccc21.Cn1ccc2cc(C(c3ccccc3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid?
The InChIKey is NPQOHCOTNHJGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS.C20H21NO2.C19H19NO2/c1-23(2,21(27)25-22-24-12-14-28-22)20(16-7-5-4-6-8-16)18-9-10-19-17(15-18)11-13-26(19)3;1-20(2,19(22)23)18(14-7-5-4-6-8-14)16-9-10-17-15(13-16)11-12-21(17)3;1-19(2,18(21)22)17(13-6-4-3-5-7-13)15-8-9-16-14(12-15)10-11-20-16/h4-15,20H,1-3H3,(H,24,25,27);4-13,18H,1-3H3,(H,22,23);3-12,17,20H,1-2H3,(H,21,22).
What are the key properties of 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid?
2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid has a molecular weight of 990.28 g/mol, XLogP of 14.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenylpropanoic acid;2,2-dimethyl-3-(1-methylindol-5-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide;3-(1H-indol-5-yl)-2,2-dimethyl-3-phenylpropanoic acid is sourced from PubChem (CID 159848765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).