ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate

C24H30N2O5S — CID 45254429

IUPACethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C24H30N2O5S/c1-3-31-22(27)16-26-17(2)23(20-8-4-5-9-21(20)26)24(28)18-10-12-19(13-11-18)32(29,30)25-14-6-7-15-25/h10-13H,3-9,14-16H2,1-2H3
InChIKeyBJPOAACLCGKRMT-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate

ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate (PubChem CID 45254429) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate
PubChem CID45254429
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Nameethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C24H30N2O5S/c1-3-31-22(27)16-26-17(2)23(20-8-4-5-9-21(20)26)24(28)18-10-12-19(13-11-18)32(29,30)25-14-6-7-15-25/h10-13H,3-9,14-16H2,1-2H3
InChIKeyBJPOAACLCGKRMT-UHFFFAOYSA-N
XLogP3.25
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2998676
2-[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560363
2-[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8271924
2-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 16314235
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4808461
2-[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 17420627
ethyl 2-[5-[1-(benzenesulfonyl)indole-2-carbonyl]-3,4-dihydro-2H-pyridin-1-yl]acetate
CID 302270
1,1-Dioxo-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-1,2-benzothiazol-3-one
CID 4799746
2-fluoro-2-(2,6,6-trimethyl-4-oxo-3-(2-(pyrrolidin-1-ylsulfonyl)benzyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid
CID 45254228
Methyl 2-fluoro-2-(2,6,6-trimethyl-4-oxo-3-(2-(pyrrolidin-1-ylsulfonyl)benzyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45254425
2-(5,5-difluoro-2,6,6-trimethyl-4-oxo-3-(2-(pyrrolidin-1-ylsulfonyl)benzyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid
CID 45254427
Ethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate (CID 45254429) is ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CCCC2.
What is the InChIKey of ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate?
The InChIKey is BJPOAACLCGKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-3-31-22(27)16-26-17(2)23(20-8-4-5-9-21(20)26)24(28)18-10-12-19(13-11-18)32(29,30)25-14-6-7-15-25/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate?
ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate has a molecular weight of 458.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-4,5,6,7-tetrahydroindol-1-yl]acetate is sourced from PubChem (CID 45254429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).