tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate

C34H36N4O4 — CID 123381570

IUPACtert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C34H36N4O4/c1-33(2,3)42-32(40)38-15-13-21(14-16-38)20-5-7-22(8-6-20)30-25-11-9-23(17-29(25)36-37-30)27-19-34(27)26-18-24(41-4)10-12-28(26)35-31(34)39/h5-12,17-18,21,27H,13-16,19H2,1-4H3,(H,35,39)(H,36,37)
InChIKeyXCWWFOQIATYCIG-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.73
Rot. Bonds4

About tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate (PubChem CID 123381570) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate
PubChem CID123381570
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Nametert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C34H36N4O4/c1-33(2,3)42-32(40)38-15-13-21(14-16-38)20-5-7-22(8-6-20)30-25-11-9-23(17-29(25)36-37-30)27-19-34(27)26-18-24(41-4)10-12-28(26)35-31(34)39/h5-12,17-18,21,27H,13-16,19H2,1-4H3,(H,35,39)(H,36,37)
InChIKeyXCWWFOQIATYCIG-UHFFFAOYSA-N
XLogP6.73
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 70661827
(2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56959834
2'-[3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67954538
(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 167436879
(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67446483
(2'S,3R)-5-methoxy-2'-[3-[[2-methoxy-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166128976
(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486275
2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide
CID 166128506
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
2'-[3-[(5-chloropyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166129145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate (CID 123381570) is tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate is COc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is XCWWFOQIATYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-33(2,3)42-32(40)38-15-13-21(14-16-38)20-5-7-22(8-6-20)30-25-11-9-23(17-29(25)36-37-30)27-19-34(27)26-18-24(41-4)10-12-28(26)35-31(34)39/h5-12,17-18,21,27H,13-16,19H2,1-4H3,(H,35,39)(H,36,37).
What are the key properties of tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123381570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).