[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C35H44N4O7S2 — CID 67043794

IUPAC[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1OC(C)C)C(=O)N2S(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C35H44N4O7S2/c1-23(2)45-31-10-8-7-9-28(31)35(46-34(41)38-19-17-37(18-20-38)26-13-15-36(5)16-14-26)29-22-27(44-6)11-12-30(29)39(33(35)40)48(42,43)32-21-24(3)47-25(32)4/h7-12,21-23,26H,13-20H2,1-6H3
InChIKeyTXWDGJMKZRDNGY-UHFFFAOYSA-N
MW696.89 g/mol
LogP4.99
Rot. Bonds8

About [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 67043794) has the molecular formula C35H44N4O7S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID67043794
Molecular FormulaC35H44N4O7S2
Molecular Weight696.89 g/mol
Exact Mass696.27
IUPAC Name[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1OC(C)C)C(=O)N2S(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C35H44N4O7S2/c1-23(2)45-31-10-8-7-9-28(31)35(46-34(41)38-19-17-37(18-20-38)26-13-15-36(5)16-14-26)29-22-27(44-6)11-12-30(29)39(33(35)40)48(42,43)32-21-24(3)47-25(32)4/h7-12,21-23,26H,13-20H2,1-6H3
InChIKeyTXWDGJMKZRDNGY-UHFFFAOYSA-N
XLogP4.99
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 67043794) is [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is COc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1OC(C)C)C(=O)N2S(=O)(=O)c1cc(C)sc1C.
What is the InChIKey of [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is TXWDGJMKZRDNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O7S2/c1-23(2)45-31-10-8-7-9-28(31)35(46-34(41)38-19-17-37(18-20-38)26-13-15-36(5)16-14-26)29-22-27(44-6)11-12-30(29)39(33(35)40)48(42,43)32-21-24(3)47-25(32)4/h7-12,21-23,26H,13-20H2,1-6H3.
What are the key properties of [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 696.89 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67043794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).