tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C30H30N4O3S — CID 123369918

IUPACtert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)C(=Cc3cc5ccccc5[nH]3)C(=O)N4)cs2)CC1
InChIInChI=1S/C30H30N4O3S/c1-30(2,3)37-29(36)34-12-10-18(11-13-34)28-33-26(17-38-28)20-8-9-25-22(15-20)23(27(35)32-25)16-21-14-19-6-4-5-7-24(19)31-21/h4-9,14-18,31H,10-13H2,1-3H3,(H,32,35)
InChIKeyKNPCLQQASJITRK-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.90
Rot. Bonds3

About tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 123369918) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID123369918
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC Nametert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)C(=Cc3cc5ccccc5[nH]3)C(=O)N4)cs2)CC1
InChIInChI=1S/C30H30N4O3S/c1-30(2,3)37-29(36)34-12-10-18(11-13-34)28-33-26(17-38-28)20-8-9-25-22(15-20)23(27(35)32-25)16-21-14-19-6-4-5-7-24(19)31-21/h4-9,14-18,31H,10-13H2,1-3H3,(H,32,35)
InChIKeyKNPCLQQASJITRK-UHFFFAOYSA-N
XLogP6.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 90455073
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
CID 127036917
tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3316782
tert-butyl 2-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]oxymethyl]morpholine-4-carboxylate
CID 45107901
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 70204549
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3579882
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 123369918) is tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc4c(c3)C(=Cc3cc5ccccc5[nH]3)C(=O)N4)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is KNPCLQQASJITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-30(2,3)37-29(36)34-12-10-18(11-13-34)28-33-26(17-38-28)20-8-9-25-22(15-20)23(27(35)32-25)16-21-14-19-6-4-5-7-24(19)31-21/h4-9,14-18,31H,10-13H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123369918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).