tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine

C27H35ClN4O4 — CID 171104394

IUPACtert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)N(c2cccc(Cl)c2C=O)C(=O)C3(C)C)CC1.CN
InChIInChI=1S/C26H30ClN3O4.CH5N/c1-25(2,3)34-24(33)29-13-11-28(12-14-29)17-9-10-19-22(15-17)30(23(32)26(19,4)5)21-8-6-7-20(27)18(21)16-31;1-2/h6-10,15-16H,11-14H2,1-5H3;2H2,1H3
InChIKeyRMRYPHZCAGWISB-UHFFFAOYSA-N
MW515.05 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine

tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine (PubChem CID 171104394) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine
PubChem CID171104394
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC Nametert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)N(c2cccc(Cl)c2C=O)C(=O)C3(C)C)CC1.CN
InChIInChI=1S/C26H30ClN3O4.CH5N/c1-25(2,3)34-24(33)29-13-11-28(12-14-29)17-9-10-19-22(15-17)30(23(32)26(19,4)5)21-8-6-7-20(27)18(21)16-31;1-2/h6-10,15-16H,11-14H2,1-5H3;2H2,1H3
InChIKeyRMRYPHZCAGWISB-UHFFFAOYSA-N
XLogP4.74
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine with MolForge

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Related Compounds

tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177027943
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
CID 171104269
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine?
The IUPAC name of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine (CID 171104394) is tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)N(c2cccc(Cl)c2C=O)C(=O)C3(C)C)CC1.CN.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine?
The InChIKey is RMRYPHZCAGWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4.CH5N/c1-25(2,3)34-24(33)29-13-11-28(12-14-29)17-9-10-19-22(15-17)30(23(32)26(19,4)5)21-8-6-7-20(27)18(21)16-31;1-2/h6-10,15-16H,11-14H2,1-5H3;2H2,1H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine?
tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine has a molecular weight of 515.05 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine is sourced from PubChem (CID 171104394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).