tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C29H31N5O3 — CID 90379340

IUPACtert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1cnn3-c1ccccc1)C1CC1)C2
InChIInChI=1S/C29H31N5O3/c1-29(2,3)37-28(36)32-18-19-16-22(14-15-25(19)31-32)33(20-12-13-20)27(35)23-10-7-11-26-24(23)17-30-34(26)21-8-5-4-6-9-21/h4-11,17-18,20,22H,12-16H2,1-3H3
InChIKeyMYVUWZOBPCQOKM-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90379340) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90379340
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Nametert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1cnn3-c1ccccc1)C1CC1)C2
InChIInChI=1S/C29H31N5O3/c1-29(2,3)37-28(36)32-18-19-16-22(14-15-25(19)31-32)33(20-12-13-20)27(35)23-10-7-11-26-24(23)17-30-34(26)21-8-5-4-6-9-21/h4-11,17-18,20,22H,12-16H2,1-3H3
InChIKeyMYVUWZOBPCQOKM-UHFFFAOYSA-N
XLogP5.17
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379282
tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379241
tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379233
5-[cyclopropyl-[1-(1-phenylethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 90370049
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378053
(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300813
tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90370102
tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378302
(1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300731
tert-butyl 5-[cyclopropyl-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300458
tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379245
benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90379340) is tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1cnn3-c1ccccc1)C1CC1)C2.
What is the InChIKey of tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is MYVUWZOBPCQOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-29(2,3)37-28(36)32-18-19-16-22(14-15-25(19)31-32)33(20-12-13-20)27(35)23-10-7-11-26-24(23)17-30-34(26)21-8-5-4-6-9-21/h4-11,17-18,20,22H,12-16H2,1-3H3.
What are the key properties of tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90379340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).