3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

C35H45N5O7 — CID 24963332

IUPAC3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
SMILESCOc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCN(CC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1
InChIInChI=1S/C35H45N5O7/c1-21(2)18-38(30(41)19-39-28-16-24(45-7)10-12-26(28)32(36-39)34(43)22(3)4)14-9-15-47-31(42)20-40-29-17-25(46-8)11-13-27(29)33(37-40)35(44)23(5)6/h10-13,16-17,21-23H,9,14-15,18-20H2,1-8H3
InChIKeyMPFMJFPJHUBNTL-UHFFFAOYSA-N
MW647.77 g/mol
LogP5.20
Rot. Bonds16

About 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (PubChem CID 24963332) has the molecular formula C35H45N5O7 and a molecular weight of 647.77 g/mol. Its IUPAC name is 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.

Molecular Properties

Compound Name3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
PubChem CID24963332
Molecular FormulaC35H45N5O7
Molecular Weight647.77 g/mol
Exact Mass647.33
IUPAC Name3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
SMILESCOc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCN(CC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1
InChIInChI=1S/C35H45N5O7/c1-21(2)18-38(30(41)19-39-28-16-24(45-7)10-12-26(28)32(36-39)34(43)22(3)4)14-9-15-47-31(42)20-40-29-17-25(46-8)11-13-27(29)33(37-40)35(44)23(5)6/h10-13,16-17,21-23H,9,14-15,18-20H2,1-8H3
InChIKeyMPFMJFPJHUBNTL-UHFFFAOYSA-N
XLogP5.20
TPSA134.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate with MolForge

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1,3-dimethylindazol-4-yl)oxypropan-1-one
CID 45487316
methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
2-(3-amino-3-oxopropyl)-6-methoxy-3-(4-methylbenzoyl)-2H-indazole 1-oxide
CID 24817250
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide
CID 46233634
4-[8-[(6-Methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765604
4-[8-[(6-Methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765622
4-[8-[(6-Methoxy-1-propan-2-ylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68092941
1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009701
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71042477
4-[8-[[1-(2,2-Dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766069
4-[8-[(1-Cyclopropyl-6-methoxyindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766070
US11597728, Example 237
CID 168058596

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
The IUPAC name of 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (CID 24963332) is 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.
What is the SMILES notation for 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
The canonical SMILES for 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is COc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCN(CC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1.
What is the InChIKey of 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
The InChIKey is MPFMJFPJHUBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O7/c1-21(2)18-38(30(41)19-39-28-16-24(45-7)10-12-26(28)32(36-39)34(43)22(3)4)14-9-15-47-31(42)20-40-29-17-25(46-8)11-13-27(29)33(37-40)35(44)23(5)6/h10-13,16-17,21-23H,9,14-15,18-20H2,1-8H3.
What are the key properties of 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate has a molecular weight of 647.77 g/mol, XLogP of 5.20, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is sourced from PubChem (CID 24963332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).