tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate

C40H40N6O5 — CID 67687189

IUPACtert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ncc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C40H40N6O5/c1-40(2,3)51-37(48)25-45-19-16-28-22-30(8-14-35(28)45)42-39(50)27-6-12-33(13-7-27)46-36-15-9-31(23-29(36)24-41-46)43-38(49)26-4-10-32(11-5-26)44-20-17-34(47)18-21-44/h4-16,19,22-24,34,47H,17-18,20-21,25H2,1-3H3,(H,42,50)(H,43,49)
InChIKeyDLCPLDDSHFRKMT-UHFFFAOYSA-N
MW684.80 g/mol
LogP6.79
Rot. Bonds8

About tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate

tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate (PubChem CID 67687189) has the molecular formula C40H40N6O5 and a molecular weight of 684.80 g/mol. Its IUPAC name is tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate
PubChem CID67687189
Molecular FormulaC40H40N6O5
Molecular Weight684.80 g/mol
Exact Mass684.31
IUPAC Nametert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ncc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C40H40N6O5/c1-40(2,3)51-37(48)25-45-19-16-28-22-30(8-14-35(28)45)42-39(50)27-6-12-33(13-7-27)46-36-15-9-31(23-29(36)24-41-46)43-38(49)26-4-10-32(11-5-26)44-20-17-34(47)18-21-44/h4-16,19,22-24,34,47H,17-18,20-21,25H2,1-3H3,(H,42,50)(H,43,49)
InChIKeyDLCPLDDSHFRKMT-UHFFFAOYSA-N
XLogP6.79
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate with MolForge

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Related Compounds

N-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-5-yl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67113684
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]pyridine-4-carboxamide
CID 67114039
N-[1-[4-(3-cyclopropylpropanoyl)phenyl]indazol-5-yl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 147606537
N-[4-(5-hydroxyindazol-1-yl)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67113330
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]pyridazine-4-carboxamide
CID 67113553
4-(4-hydroxypiperidin-1-yl)-N-[1-(4-indol-1-ylphenyl)indazol-5-yl]benzamide
CID 141334501
methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate
CID 67114159
4-(4-hydroxypiperidin-1-yl)-N-[1-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]indazol-5-yl]benzamide
CID 67112996
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide
CID 123783407
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 123742997
tert-butyl N-[1-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]indazol-5-yl]carbamate
CID 67686467
N-benzyl-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]benzamide
CID 67113104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate (CID 67687189) is tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ncc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate?
The InChIKey is DLCPLDDSHFRKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O5/c1-40(2,3)51-37(48)25-45-19-16-28-22-30(8-14-35(28)45)42-39(50)27-6-12-33(13-7-27)46-36-15-9-31(23-29(36)24-41-46)43-38(49)26-4-10-32(11-5-26)44-20-17-34(47)18-21-44/h4-16,19,22-24,34,47H,17-18,20-21,25H2,1-3H3,(H,42,50)(H,43,49).
What are the key properties of tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate?
tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate has a molecular weight of 684.80 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate is sourced from PubChem (CID 67687189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).