1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate

C108H112N9O26-7 — CID 158235593

IUPAC1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)[O-])c2ccccc21.CC(C)OC(=O)N1c2ccccc2CC1C(=O)[O-].CC(C)OC(=O)n1nc(C(=O)[O-])c2ccccc21.CCC(C(=O)N1c2ccccc2CC1C(=O)[O-])c1ccccc1.CCCCC(CC)COC(=O)N1c2ccccc2CC1C(=O)[O-].O=C([O-])C1Cc2ccccc2N1C(=O)C1CCCCC1.O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO3.C18H25NO4.C17H15NO4.C16H19NO3.C13H14N2O4.C13H15NO4.C12H12N2O4/c1-2-15(13-8-4-3-5-9-13)18(21)20-16-11-7-6-10-14(16)12-17(20)19(22)23;1-3-5-8-13(4-2)12-23-18(22)19-15-10-7-6-9-14(15)11-16(19)17(20)21;19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12;18-15(11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)10-14(17)16(19)20;1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)10(14-15)11(16)17;1-8(2)18-13(17)14-10-6-4-3-5-9(10)7-11(14)12(15)16;1-7(2)18-12(17)14-9-6-4-3-5-8(9)10(13-14)11(15)16/h3-11,15,17H,2,12H2,1H3,(H,22,23);6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,20,21);1-9,15H,10-11H2,(H,19,20);4-5,8-9,11,14H,1-3,6-7,10H2,(H,19,20);4-7H,1-3H3,(H,16,17);3-6,8,11H,7H2,1-2H3,(H,15,16);3-7H,1-2H3,(H,15,16)/p-7
InChIKeyGEXOISQAKGDNGA-UHFFFAOYSA-G
MW1952.12 g/mol
LogP9.88
Rot. Bonds21

About 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate

1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate (PubChem CID 158235593) has the molecular formula C108H112N9O26-7 and a molecular weight of 1952.12 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate
PubChem CID158235593
Molecular FormulaC108H112N9O26-7
Molecular Weight1952.12 g/mol
Exact Mass1950.78
IUPAC Name1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)[O-])c2ccccc21.CC(C)OC(=O)N1c2ccccc2CC1C(=O)[O-].CC(C)OC(=O)n1nc(C(=O)[O-])c2ccccc21.CCC(C(=O)N1c2ccccc2CC1C(=O)[O-])c1ccccc1.CCCCC(CC)COC(=O)N1c2ccccc2CC1C(=O)[O-].O=C([O-])C1Cc2ccccc2N1C(=O)C1CCCCC1.O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO3.C18H25NO4.C17H15NO4.C16H19NO3.C13H14N2O4.C13H15NO4.C12H12N2O4/c1-2-15(13-8-4-3-5-9-13)18(21)20-16-11-7-6-10-14(16)12-17(20)19(22)23;1-3-5-8-13(4-2)12-23-18(22)19-15-10-7-6-9-14(15)11-16(19)17(20)21;19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12;18-15(11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)10-14(17)16(19)20;1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)10(14-15)11(16)17;1-8(2)18-13(17)14-10-6-4-3-5-9(10)7-11(14)12(15)16;1-7(2)18-12(17)14-9-6-4-3-5-8(9)10(13-14)11(15)16/h3-11,15,17H,2,12H2,1H3,(H,22,23);6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,20,21);1-9,15H,10-11H2,(H,19,20);4-5,8-9,11,14H,1-3,6-7,10H2,(H,19,20);4-7H,1-3H3,(H,16,17);3-6,8,11H,7H2,1-2H3,(H,15,16);3-7H,1-2H3,(H,15,16)/p-7
InChIKeyGEXOISQAKGDNGA-UHFFFAOYSA-G
XLogP9.88
TPSA498.39 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001952.12
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate?
The IUPAC name of 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate (CID 158235593) is 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate?
The canonical SMILES for 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate is CC(C)(C)OC(=O)n1nc(C(=O)[O-])c2ccccc21.CC(C)OC(=O)N1c2ccccc2CC1C(=O)[O-].CC(C)OC(=O)n1nc(C(=O)[O-])c2ccccc21.CCC(C(=O)N1c2ccccc2CC1C(=O)[O-])c1ccccc1.CCCCC(CC)COC(=O)N1c2ccccc2CC1C(=O)[O-].O=C([O-])C1Cc2ccccc2N1C(=O)C1CCCCC1.O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate?
The InChIKey is GEXOISQAKGDNGA-UHFFFAOYSA-G. The full InChI is InChI=1S/C19H19NO3.C18H25NO4.C17H15NO4.C16H19NO3.C13H14N2O4.C13H15NO4.C12H12N2O4/c1-2-15(13-8-4-3-5-9-13)18(21)20-16-11-7-6-10-14(16)12-17(20)19(22)23;1-3-5-8-13(4-2)12-23-18(22)19-15-10-7-6-9-14(15)11-16(19)17(20)21;19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12;18-15(11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)10-14(17)16(19)20;1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)10(14-15)11(16)17;1-8(2)18-13(17)14-10-6-4-3-5-9(10)7-11(14)12(15)16;1-7(2)18-12(17)14-9-6-4-3-5-8(9)10(13-14)11(15)16/h3-11,15,17H,2,12H2,1H3,(H,22,23);6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,20,21);1-9,15H,10-11H2,(H,19,20);4-5,8-9,11,14H,1-3,6-7,10H2,(H,19,20);4-7H,1-3H3,(H,16,17);3-6,8,11H,7H2,1-2H3,(H,15,16);3-7H,1-2H3,(H,15,16)/p-7.
What are the key properties of 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate?
1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate has a molecular weight of 1952.12 g/mol, XLogP of 9.88, 21 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate is sourced from PubChem (CID 158235593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).