tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate

C29H34Cl2N4O7S — CID 59335028

IUPACtert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)CC1
InChIInChI=1S/C29H34Cl2N4O7S/c1-28(2,3)41-26(37)34-11-9-33(10-12-34)25(36)23-17-35(27(38)42-29(4,5)6)24-16-20(7-8-22(23)24)32-43(39,40)21-14-18(30)13-19(31)15-21/h7-8,13-17,32H,9-12H2,1-6H3
InChIKeyGTHNVTCFZLTLFC-UHFFFAOYSA-N
MW653.59 g/mol
LogP6.22
Rot. Bonds4

About tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate

tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate (PubChem CID 59335028) has the molecular formula C29H34Cl2N4O7S and a molecular weight of 653.59 g/mol. Its IUPAC name is tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
PubChem CID59335028
Molecular FormulaC29H34Cl2N4O7S
Molecular Weight653.59 g/mol
Exact Mass652.15
IUPAC Nametert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)CC1
InChIInChI=1S/C29H34Cl2N4O7S/c1-28(2,3)41-26(37)34-11-9-33(10-12-34)25(36)23-17-35(27(38)42-29(4,5)6)24-16-20(7-8-22(23)24)32-43(39,40)21-14-18(30)13-19(31)15-21/h7-8,13-17,32H,9-12H2,1-6H3
InChIKeyGTHNVTCFZLTLFC-UHFFFAOYSA-N
XLogP6.22
TPSA127.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate (CID 59335028) is tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)CC1.
What is the InChIKey of tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
The InChIKey is GTHNVTCFZLTLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O7S/c1-28(2,3)41-26(37)34-11-9-33(10-12-34)25(36)23-17-35(27(38)42-29(4,5)6)24-16-20(7-8-22(23)24)32-43(39,40)21-14-18(30)13-19(31)15-21/h7-8,13-17,32H,9-12H2,1-6H3.
What are the key properties of tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate has a molecular weight of 653.59 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3,5-dichlorophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 59335028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).