ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate

C26H34N2O5S — CID 45254615

IUPACethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CCC(C)(C)C2
InChIInChI=1S/C26H34N2O5S/c1-5-33-23(29)17-28-18(2)24(21-16-26(3,4)13-12-22(21)28)25(30)19-8-10-20(11-9-19)34(31,32)27-14-6-7-15-27/h8-11H,5-7,12-17H2,1-4H3
InChIKeyYMFOQLFXJVWZIW-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate

ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate (PubChem CID 45254615) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate
PubChem CID45254615
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Nameethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CCC(C)(C)C2
InChIInChI=1S/C26H34N2O5S/c1-5-33-23(29)17-28-18(2)24(21-16-26(3,4)13-12-22(21)28)25(30)19-8-10-20(11-9-19)34(31,32)27-14-6-7-15-27/h8-11H,5-7,12-17H2,1-4H3
InChIKeyYMFOQLFXJVWZIW-UHFFFAOYSA-N
XLogP3.89
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate
CID 58564119
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate
CID 143971602
2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45254227
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
CID 45254808
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
CID 9466019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate (CID 45254615) is ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate?
The InChIKey is YMFOQLFXJVWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-5-33-23(29)17-28-18(2)24(21-16-26(3,4)13-12-22(21)28)25(30)19-8-10-20(11-9-19)34(31,32)27-14-6-7-15-27/h8-11H,5-7,12-17H2,1-4H3.
What are the key properties of ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate?
ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate has a molecular weight of 486.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate is sourced from PubChem (CID 45254615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).