[5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone

C30H31N3O2S — CID 123847072

IUPAC[5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(CCNc2nc(-c3ccc4c(c3)CC(C)N4C(=O)c3ccccc3C)c(C)s2)cc1
InChIInChI=1S/C30H31N3O2S/c1-19-7-5-6-8-26(19)29(34)33-20(2)17-24-18-23(11-14-27(24)33)28-21(3)36-30(32-28)31-16-15-22-9-12-25(35-4)13-10-22/h5-14,18,20H,15-17H2,1-4H3,(H,31,32)
InChIKeyRVFKNGVZATVZDH-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.68
Rot. Bonds7

About [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone

[5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone (PubChem CID 123847072) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
PubChem CID123847072
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC Name[5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(CCNc2nc(-c3ccc4c(c3)CC(C)N4C(=O)c3ccccc3C)c(C)s2)cc1
InChIInChI=1S/C30H31N3O2S/c1-19-7-5-6-8-26(19)29(34)33-20(2)17-24-18-23(11-14-27(24)33)28-21(3)36-30(32-28)31-16-15-22-9-12-25(35-4)13-10-22/h5-14,18,20H,15-17H2,1-4H3,(H,31,32)
InChIKeyRVFKNGVZATVZDH-UHFFFAOYSA-N
XLogP6.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N-[5-methyl-4-[2-methyl-1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448485
[6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109351469
N-[4-[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 1458683
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 3260995
2-(4-chlorophenoxy)-N-[4-[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 1458733
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1451102
[4-(4-methoxyphenyl)thiadiazol-5-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 100774869
N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108948863
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[4-(4-methoxyphenyl)thiadiazol-5-yl]methanone
CID 133159084
2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
CID 170705276
[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109120246
[6-[2-(3-methoxyphenyl)ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109158916

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone (CID 123847072) is [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone is COc1ccc(CCNc2nc(-c3ccc4c(c3)CC(C)N4C(=O)c3ccccc3C)c(C)s2)cc1.
What is the InChIKey of [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
The InChIKey is RVFKNGVZATVZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-19-7-5-6-8-26(19)29(34)33-20(2)17-24-18-23(11-14-27(24)33)28-21(3)36-30(32-28)31-16-15-22-9-12-25(35-4)13-10-22/h5-14,18,20H,15-17H2,1-4H3,(H,31,32).
What are the key properties of [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
[5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 497.66 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(4-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 123847072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).