tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate

C27H45N3O2S — CID 134368753

IUPACtert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate
SMILESCCCS(CCC)(CCC)n1ccc2cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)ccc21
InChIInChI=1S/C27H45N3O2S/c1-8-17-33(18-9-2,19-10-3)30-14-13-23-20-24(11-12-25(23)30)29-16-15-28(21-22(29)4)26(31)32-27(5,6)7/h11-14,20,22H,8-10,15-19,21H2,1-7H3/t22-/m0/s1
InChIKeyKEFXFVJIOWNOSU-QFIPXVFZSA-N
MW475.74 g/mol
LogP6.88
Rot. Bonds8

About tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate (PubChem CID 134368753) has the molecular formula C27H45N3O2S and a molecular weight of 475.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate
PubChem CID134368753
Molecular FormulaC27H45N3O2S
Molecular Weight475.74 g/mol
Exact Mass475.32
IUPAC Nametert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate
SMILESCCCS(CCC)(CCC)n1ccc2cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)ccc21
InChIInChI=1S/C27H45N3O2S/c1-8-17-33(18-9-2,19-10-3)30-14-13-23-20-24(11-12-25(23)30)29-16-15-28(21-22(29)4)26(31)32-27(5,6)7/h11-14,20,22H,8-10,15-19,21H2,1-7H3/t22-/m0/s1
InChIKeyKEFXFVJIOWNOSU-QFIPXVFZSA-N
XLogP6.88
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.74
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
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CID 150433526
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385422
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 176629182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate (CID 134368753) is tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate is CCCS(CCC)(CCC)n1ccc2cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)ccc21.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate?
The InChIKey is KEFXFVJIOWNOSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H45N3O2S/c1-8-17-33(18-9-2,19-10-3)30-14-13-23-20-24(11-12-25(23)30)29-16-15-28(21-22(29)4)26(31)32-27(5,6)7/h11-14,20,22H,8-10,15-19,21H2,1-7H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate has a molecular weight of 475.74 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134368753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).