tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate

C25H29F2N3O2 — CID 58512562

IUPACtert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate
SMILESCn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc(F)c(F)c3)cc21
InChIInChI=1S/C25H29F2N3O2/c1-25(2,3)32-24(31)30-11-9-16(10-12-30)20-15-29(4)23-14-18(5-7-19(20)23)28-17-6-8-21(26)22(27)13-17/h5-8,13-16,28H,9-12H2,1-4H3
InChIKeyTZAPVDBVHBTUTK-UHFFFAOYSA-N
MW441.52 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate (PubChem CID 58512562) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate
PubChem CID58512562
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nametert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate
SMILESCn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc(F)c(F)c3)cc21
InChIInChI=1S/C25H29F2N3O2/c1-25(2,3)32-24(31)30-11-9-16(10-12-30)20-15-29(4)23-14-18(5-7-19(20)23)28-17-6-8-21(26)22(27)13-17/h5-8,13-16,28H,9-12H2,1-4H3
InChIKeyTZAPVDBVHBTUTK-UHFFFAOYSA-N
XLogP6.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate (CID 58512562) is tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate is Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc(F)c(F)c3)cc21.
What is the InChIKey of tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate?
The InChIKey is TZAPVDBVHBTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-25(2,3)32-24(31)30-11-9-16(10-12-30)20-15-29(4)23-14-18(5-7-19(20)23)28-17-6-8-21(26)22(27)13-17/h5-8,13-16,28H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 6.31, 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-(3,4-difluoroanilino)-1-methylindol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58512562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).