tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate

C32H39N3O4S — CID 134280492

IUPACtert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2CCOCc2ccccc2)c2ccccc21
InChIInChI=1S/C32H39N3O4S/c1-31(2,3)39-30(36)35-27-19-13-12-18-26(27)28(33-35)29(34-40(37)32(4,5)6)25-17-11-10-16-24(25)20-21-38-22-23-14-8-7-9-15-23/h7-19,29,34H,20-22H2,1-6H3/t29-,40+/m0/s1
InChIKeyIOTYJBHAFVOYPI-XJDVZLJJSA-N
MW561.75 g/mol
LogP6.72
Rot. Bonds9

About tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate

tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate (PubChem CID 134280492) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate
PubChem CID134280492
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Nametert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2CCOCc2ccccc2)c2ccccc21
InChIInChI=1S/C32H39N3O4S/c1-31(2,3)39-30(36)35-27-19-13-12-18-26(27)28(33-35)29(34-40(37)32(4,5)6)25-17-11-10-16-24(25)20-21-38-22-23-14-8-7-9-15-23/h7-19,29,34H,20-22H2,1-6H3/t29-,40+/m0/s1
InChIKeyIOTYJBHAFVOYPI-XJDVZLJJSA-N
XLogP6.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 3-[(R)-amino-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methyl]indole-1-carboxylate
CID 25257959
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
1-(2-phenylmethoxyethyl)naphthalene
CID 71507589
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746
ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate
CID 138559724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate (CID 134280492) is tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc([C@@H](N[S@](=O)C(C)(C)C)c2ccccc2CCOCc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate?
The InChIKey is IOTYJBHAFVOYPI-XJDVZLJJSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-31(2,3)39-30(36)35-27-19-13-12-18-26(27)28(33-35)29(34-40(37)32(4,5)6)25-17-11-10-16-24(25)20-21-38-22-23-14-8-7-9-15-23/h7-19,29,34H,20-22H2,1-6H3/t29-,40+/m0/s1.
What are the key properties of tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate?
tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate has a molecular weight of 561.75 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate is sourced from PubChem (CID 134280492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).