tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate

C28H34ClN3O4 — CID 177027943

IUPACtert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate
SMILESC/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)ccc2C1(C)C
InChIInChI=1S/C28H34ClN3O4/c1-26(2,3)36-25(34)31-14-12-28(35,13-15-31)18-10-11-20-23(16-18)32(24(30-6)27(20,4)5)22-9-7-8-21(29)19(22)17-33/h7-11,16-17,35H,12-15H2,1-6H3/b30-24+
InChIKeyDYNKAWXYXDJQNC-BGABXYSRSA-N
MW512.05 g/mol
LogP5.83
Rot. Bonds3

About tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 177027943) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID177027943
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Nametert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate
SMILESC/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)ccc2C1(C)C
InChIInChI=1S/C28H34ClN3O4/c1-26(2,3)36-25(34)31-14-12-28(35,13-15-31)18-10-11-20-23(16-18)32(24(30-6)27(20,4)5)22-9-7-8-21(29)19(22)17-33/h7-11,16-17,35H,12-15H2,1-6H3/b30-24+
InChIKeyDYNKAWXYXDJQNC-BGABXYSRSA-N
XLogP5.83
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine
CID 171104394
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 171104522
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate (CID 177027943) is tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate is C/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)ccc2C1(C)C.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is DYNKAWXYXDJQNC-BGABXYSRSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-26(2,3)36-25(34)31-14-12-28(35,13-15-31)18-10-11-20-23(16-18)32(24(30-6)27(20,4)5)22-9-7-8-21(29)19(22)17-33/h7-11,16-17,35H,12-15H2,1-6H3/b30-24+.
What are the key properties of tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-6-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 177027943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).