tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate

C31H35N3O7S — CID 146168210

IUPACtert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(-n2c(N([C@H](C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O7S/c1-20(2)28(30(35)41-31(4,5)6)33(42(38,39)25-18-14-23(15-19-25)34(36)37)29-21(3)26-10-8-9-11-27(26)32(29)22-12-16-24(40-7)17-13-22/h8-20,28H,1-7H3/t28-/m0/s1
InChIKeyBDZBUXVPKATDSM-NDEPHWFRSA-N
MW593.70 g/mol
LogP6.42
Rot. Bonds9

About tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 146168210) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID146168210
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Nametert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(-n2c(N([C@H](C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O7S/c1-20(2)28(30(35)41-31(4,5)6)33(42(38,39)25-18-14-23(15-19-25)34(36)37)29-21(3)26-10-8-9-11-27(26)32(29)22-12-16-24(40-7)17-13-22/h8-20,28H,1-7H3/t28-/m0/s1
InChIKeyBDZBUXVPKATDSM-NDEPHWFRSA-N
XLogP6.42
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate 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 (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate (CID 146168210) is tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(-n2c(N([C@H](C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is BDZBUXVPKATDSM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-20(2)28(30(35)41-31(4,5)6)33(42(38,39)25-18-14-23(15-19-25)34(36)37)29-21(3)26-10-8-9-11-27(26)32(29)22-12-16-24(40-7)17-13-22/h8-20,28H,1-7H3/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 593.70 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-(4-methoxyphenyl)-3-methylindol-2-yl]-(4-nitrophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 146168210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).