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

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

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Related Compounds

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate
CID 59335054
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
CID 59334887
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate
CID 59335139
tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
CID 151991692
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
6-[(3,5-dichlorophenyl)sulfonylamino]-N,1-dimethylindazole-3-carboxamide
CID 59335153
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618

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).