tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate

C24H24Cl3N3O3S — CID 135358823

IUPACtert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(Sc4ccc(Cl)cc4Cl)cc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C24H24Cl3N3O3S/c1-24(2,3)33-23(32)30-8-6-29(7-9-30)22(31)19-13-16-18(28-19)11-15(26)12-21(16)34-20-5-4-14(25)10-17(20)27/h4-5,10-13,28H,6-9H2,1-3H3
InChIKeyFRBWVRUVTSOLHB-UHFFFAOYSA-N
MW540.90 g/mol
LogP6.97
Rot. Bonds3

About tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 135358823) has the molecular formula C24H24Cl3N3O3S and a molecular weight of 540.90 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate
PubChem CID135358823
Molecular FormulaC24H24Cl3N3O3S
Molecular Weight540.90 g/mol
Exact Mass539.06
IUPAC Nametert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(Sc4ccc(Cl)cc4Cl)cc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C24H24Cl3N3O3S/c1-24(2,3)33-23(32)30-8-6-29(7-9-30)22(31)19-13-16-18(28-19)11-15(26)12-21(16)34-20-5-4-14(25)10-17(20)27/h4-5,10-13,28H,6-9H2,1-3H3
InChIKeyFRBWVRUVTSOLHB-UHFFFAOYSA-N
XLogP6.97
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 164936659
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide
CID 147005867
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid
CID 146318846
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
(4-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 66572106
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4,6-dichloro-1H-indol-2-yl)methanone
CID 122650225
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate (CID 135358823) is tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(Sc4ccc(Cl)cc4Cl)cc(Cl)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is FRBWVRUVTSOLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N3O3S/c1-24(2,3)33-23(32)30-8-6-29(7-9-30)22(31)19-13-16-18(28-19)11-15(26)12-21(16)34-20-5-4-14(25)10-17(20)27/h4-5,10-13,28H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 540.90 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 135358823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).