tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C27H33F2N3O5S — CID 90856053

IUPACtert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NC(=O)N(S)C(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F2N3O5S/c1-26(2,3)36-14-22(24(33)37-27(4,5)6)32(38)25(34)31-21-11-15(8-9-23(21)35-7)19-12-16-10-17(28)18(29)13-20(16)30-19/h8-13,22,30,38H,14H2,1-7H3,(H,31,34)
InChIKeyQNOXVUNMTOTISV-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.33
Rot. Bonds7

About tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 90856053) has the molecular formula C27H33F2N3O5S and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID90856053
Molecular FormulaC27H33F2N3O5S
Molecular Weight549.64 g/mol
Exact Mass549.21
IUPAC Nametert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NC(=O)N(S)C(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F2N3O5S/c1-26(2,3)36-14-22(24(33)37-27(4,5)6)32(38)25(34)31-21-11-15(8-9-23(21)35-7)19-12-16-10-17(28)18(29)13-20(16)30-19/h8-13,22,30,38H,14H2,1-7H3,(H,31,34)
InChIKeyQNOXVUNMTOTISV-UHFFFAOYSA-N
XLogP6.33
TPSA92.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 90856053) is tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NC(=O)N(S)C(COC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is QNOXVUNMTOTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O5S/c1-26(2,3)36-14-22(24(33)37-27(4,5)6)32(38)25(34)31-21-11-15(8-9-23(21)35-7)19-12-16-10-17(28)18(29)13-20(16)30-19/h8-13,22,30,38H,14H2,1-7H3,(H,31,34).
What are the key properties of tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 549.64 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 90856053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).