methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine — IUPAC name, SMILES, InChIKey & properties

Name: methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine

methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine (PubChem CID 162180660) has the molecular formula C72H96F3N13O13 and a molecular weight of 1408.63 g/mol. Its IUPAC name is methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name	methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine
PubChem CID	162180660
Molecular Formula	C72H96F3N13O13
Molecular Weight	1408.63 g/mol
Exact Mass	1407.72
IUPAC Name	methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine
SMILES	CCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC(=O)CC1.CCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC2(CC1)OCCO2.COC(=O)c1cc2c(cnn2C)c(N)c1C.COC(=O)c1cc2c(cnn2C)c(NC2CCC3(CC2)OCCO3)c1C.NCC(F)(F)F
InChI	InChI=1S/C21H29N3O4.C19H25N3O4.C19H25N3O3.C11H13N3O2.C2H4F3N/c1-5-24(15-6-8-21(9-7-15)27-10-11-28-21)19-14(2)16(20(25)26-4)12-18-17(19)13-22-23(18)3;1-12-14(18(23)24-3)10-16-15(11-20-22(16)2)17(12)21-13-4-6-19(7-5-13)25-8-9-26-19;1-5-22(13-6-8-14(23)9-7-13)18-12(2)15(19(24)25-4)10-17-16(18)11-20-21(17)3;1-6-7(11(15)16-3)4-9-8(10(6)12)5-13-14(9)2;3-2(4,5)1-6/h12-13,15H,5-11H2,1-4H3;10-11,13,21H,4-9H2,1-3H3;10-11,13H,5-9H2,1-4H3;4-5H,12H2,1-3H3;1,6H2
InChIKey	ZOYWIKUJCUZMAY-UHFFFAOYSA-N
XLogP	10.71
TPSA	301.02 Å²
H-Bond Donors	3
H-Bond Acceptors	26
Rotatable Bonds	12
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.63
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine?

The IUPAC name of methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine (CID 162180660) is methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine.

What is the SMILES notation for methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine?

The canonical SMILES for methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine is CCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC(=O)CC1.CCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC2(CC1)OCCO2.COC(=O)c1cc2c(cnn2C)c(N)c1C.COC(=O)c1cc2c(cnn2C)c(NC2CCC3(CC2)OCCO3)c1C.NCC(F)(F)F.

What is the InChIKey of methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine?

The InChIKey is ZOYWIKUJCUZMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.C19H25N3O4.C19H25N3O3.C11H13N3O2.C2H4F3N/c1-5-24(15-6-8-21(9-7-15)27-10-11-28-21)19-14(2)16(20(25)26-4)12-18-17(19)13-22-23(18)3;1-12-14(18(23)24-3)10-16-15(11-20-22(16)2)17(12)21-13-4-6-19(7-5-13)25-8-9-26-19;1-5-22(13-6-8-14(23)9-7-13)18-12(2)15(19(24)25-4)10-17-16(18)11-20-21(17)3;1-6-7(11(15)16-3)4-9-8(10(6)12)5-13-14(9)2;3-2(4,5)1-6/h12-13,15H,5-11H2,1-4H3;10-11,13,21H,4-9H2,1-3H3;10-11,13H,5-9H2,1-4H3;4-5H,12H2,1-3H3;1,6H2.

What are the key properties of methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine?

Where does this data come from?

All data for methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1,5-dimethylindazole-6-carboxylate;methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[ethyl-(4-oxocyclohexyl)amino]-1,5-dimethylindazole-6-carboxylate;2,2,2-trifluoroethanamine is sourced from PubChem (CID 162180660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).