5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

C37H51FN2O7 — CID 158664449

IUPAC5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@H]2CCN(C(=O)C3CCC([C@@H](CF)CC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C37H51FN2O7/c1-37(2,3)47-33(42)20-27(21-38)23-6-8-25(9-7-23)35(43)40-16-15-29(24-10-12-28(46-4)13-11-24)34(40)32(41)18-22-5-14-30-26(17-22)19-31(39-30)36(44)45/h5,14,17,19,23-25,27-29,34,39H,6-13,15-16,18,20-21H2,1-4H3,(H,44,45)/t23?,24?,25?,27-,28?,29-,34-/m1/s1
InChIKeyIDECUNOIIBUGCC-UUAVOLTLSA-N
MW654.82 g/mol
LogP6.52
Rot. Bonds11

About 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 158664449) has the molecular formula C37H51FN2O7 and a molecular weight of 654.82 g/mol. Its IUPAC name is 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID158664449
Molecular FormulaC37H51FN2O7
Molecular Weight654.82 g/mol
Exact Mass654.37
IUPAC Name5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@H]2CCN(C(=O)C3CCC([C@@H](CF)CC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C37H51FN2O7/c1-37(2,3)47-33(42)20-27(21-38)23-6-8-25(9-7-23)35(43)40-16-15-29(24-10-12-28(46-4)13-11-24)34(40)32(41)18-22-5-14-30-26(17-22)19-31(39-30)36(44)45/h5,14,17,19,23-25,27-29,34,39H,6-13,15-16,18,20-21H2,1-4H3,(H,44,45)/t23?,24?,25?,27-,28?,29-,34-/m1/s1
InChIKeyIDECUNOIIBUGCC-UUAVOLTLSA-N
XLogP6.52
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 158664449) is 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is COC1CCC([C@H]2CCN(C(=O)C3CCC([C@@H](CF)CC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is IDECUNOIIBUGCC-UUAVOLTLSA-N. The full InChI is InChI=1S/C37H51FN2O7/c1-37(2,3)47-33(42)20-27(21-38)23-6-8-25(9-7-23)35(43)40-16-15-29(24-10-12-28(46-4)13-11-24)34(40)32(41)18-22-5-14-30-26(17-22)19-31(39-30)36(44)45/h5,14,17,19,23-25,27-29,34,39H,6-13,15-16,18,20-21H2,1-4H3,(H,44,45)/t23?,24?,25?,27-,28?,29-,34-/m1/s1.
What are the key properties of 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 654.82 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158664449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).