5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate

C51H58N2O7 — CID 158619957

IUPAC5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc(NCC2CC2)c(CC(=O)OC(C)(C)C)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CC(=O)N2CC1CC1
InChIInChI=1S/C28H35NO4.C23H23NO3/c1-28(2,3)33-26(30)16-23-14-19(7-12-25(23)29-17-18-5-6-18)13-22-11-10-21(20-8-9-20)15-24(22)27(31)32-4;25-22-12-19-10-15(3-8-21(19)24(22)13-14-1-2-14)9-18-7-6-17(16-4-5-16)11-20(18)23(26)27/h7,10-12,14-15,18,20,29H,5-6,8-9,13,16-17H2,1-4H3;3,6-8,10-11,14,16H,1-2,4-5,9,12-13H2,(H,26,27)
InChIKeyHXWHTDQZNKSIFO-UHFFFAOYSA-N
MW811.03 g/mol
LogP9.80
Rot. Bonds15

About 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate

5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate (PubChem CID 158619957) has the molecular formula C51H58N2O7 and a molecular weight of 811.03 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate
PubChem CID158619957
Molecular FormulaC51H58N2O7
Molecular Weight811.03 g/mol
Exact Mass810.42
IUPAC Name5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc(NCC2CC2)c(CC(=O)OC(C)(C)C)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CC(=O)N2CC1CC1
InChIInChI=1S/C28H35NO4.C23H23NO3/c1-28(2,3)33-26(30)16-23-14-19(7-12-25(23)29-17-18-5-6-18)13-22-11-10-21(20-8-9-20)15-24(22)27(31)32-4;25-22-12-19-10-15(3-8-21(19)24(22)13-14-1-2-14)9-18-7-6-17(16-4-5-16)11-20(18)23(26)27/h7,10-12,14-15,18,20,29H,5-6,8-9,13,16-17H2,1-4H3;3,6-8,10-11,14,16H,1-2,4-5,9,12-13H2,(H,26,27)
InChIKeyHXWHTDQZNKSIFO-UHFFFAOYSA-N
XLogP9.80
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate?
The IUPAC name of 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate (CID 158619957) is 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate.
What is the SMILES notation for 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate?
The canonical SMILES for 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc(NCC2CC2)c(CC(=O)OC(C)(C)C)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)CC(=O)N2CC1CC1.
What is the InChIKey of 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate?
The InChIKey is HXWHTDQZNKSIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4.C23H23NO3/c1-28(2,3)33-26(30)16-23-14-19(7-12-25(23)29-17-18-5-6-18)13-22-11-10-21(20-8-9-20)15-24(22)27(31)32-4;25-22-12-19-10-15(3-8-21(19)24(22)13-14-1-2-14)9-18-7-6-17(16-4-5-16)11-20(18)23(26)27/h7,10-12,14-15,18,20,29H,5-6,8-9,13,16-17H2,1-4H3;3,6-8,10-11,14,16H,1-2,4-5,9,12-13H2,(H,26,27).
What are the key properties of 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate?
5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate has a molecular weight of 811.03 g/mol, XLogP of 9.80, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[4-(cyclopropylmethylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]benzoate is sourced from PubChem (CID 158619957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).