tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate

C24H31N5O2 — CID 163576630

IUPACtert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cncc(Nc3ccc4cc[nH]c4c3)c2)CC1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)29-10-7-17(8-11-29)14-27-20-12-21(16-25-15-20)28-19-5-4-18-6-9-26-22(18)13-19/h4-6,9,12-13,15-17,26-28H,7-8,10-11,14H2,1-3H3
InChIKeyGEAZKAGXSZCYDR-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 163576630) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID163576630
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Nametert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cncc(Nc3ccc4cc[nH]c4c3)c2)CC1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)29-10-7-17(8-11-29)14-27-20-12-21(16-25-15-20)28-19-5-4-18-6-9-26-22(18)13-19/h4-6,9,12-13,15-17,26-28H,7-8,10-11,14H2,1-3H3
InChIKeyGEAZKAGXSZCYDR-UHFFFAOYSA-N
XLogP5.37
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 4-[[[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 178015468
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 163576630) is tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cncc(Nc3ccc4cc[nH]c4c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is GEAZKAGXSZCYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)29-10-7-17(8-11-29)14-27-20-12-21(16-25-15-20)28-19-5-4-18-6-9-26-22(18)13-19/h4-6,9,12-13,15-17,26-28H,7-8,10-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 421.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163576630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).