2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

C32H35ClFN5O6S — CID 67087631

IUPAC2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C32H35ClFN5O6S/c1-3-45-29-23(10-7-13-35-29)32(28-20-37(16-17-38(28)31(41)42)21-11-14-36(2)15-12-21)24-18-25(33)26(34)19-27(24)39(30(32)40)46(43,44)22-8-5-4-6-9-22/h4-10,13,18-19,21,28H,3,11-12,14-17,20H2,1-2H3,(H,41,42)
InChIKeyVCMLLCOYLRPLCW-UHFFFAOYSA-N
MW672.18 g/mol
LogP4.05
Rot. Bonds7

About 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 67087631) has the molecular formula C32H35ClFN5O6S and a molecular weight of 672.18 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
PubChem CID67087631
Molecular FormulaC32H35ClFN5O6S
Molecular Weight672.18 g/mol
Exact Mass671.20
IUPAC Name2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C32H35ClFN5O6S/c1-3-45-29-23(10-7-13-35-29)32(28-20-37(16-17-38(28)31(41)42)21-11-14-36(2)15-12-21)24-18-25(33)26(34)19-27(24)39(30(32)40)46(43,44)22-8-5-4-6-9-22/h4-10,13,18-19,21,28H,3,11-12,14-17,20H2,1-2H3,(H,41,42)
InChIKeyVCMLLCOYLRPLCW-UHFFFAOYSA-N
XLogP4.05
TPSA123.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (CID 67087631) is 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is CCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(F)c(Cl)cc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is VCMLLCOYLRPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O6S/c1-3-45-29-23(10-7-13-35-29)32(28-20-37(16-17-38(28)31(41)42)21-11-14-36(2)15-12-21)24-18-25(33)26(34)19-27(24)39(30(32)40)46(43,44)22-8-5-4-6-9-22/h4-10,13,18-19,21,28H,3,11-12,14-17,20H2,1-2H3,(H,41,42).
What are the key properties of 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 672.18 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67087631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).