tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate

C27H30N4O3 — CID 131746026

IUPACtert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
SMILESCn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(NC(=O)c3cccc(C#N)c3)ccc21
InChIInChI=1S/C27H30N4O3/c1-27(2,3)34-26(33)31-12-10-19(11-13-31)23-17-30(4)24-9-8-21(15-22(23)24)29-25(32)20-7-5-6-18(14-20)16-28/h5-9,14-15,17,19H,10-13H2,1-4H3,(H,29,32)
InChIKeyUDOBODJSQLHDON-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate (PubChem CID 131746026) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
PubChem CID131746026
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nametert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
SMILESCn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(NC(=O)c3cccc(C#N)c3)ccc21
InChIInChI=1S/C27H30N4O3/c1-27(2,3)34-26(33)31-12-10-19(11-13-31)23-17-30(4)24-9-8-21(15-22(23)24)29-25(32)20-7-5-6-18(14-20)16-28/h5-9,14-15,17,19H,10-13H2,1-4H3,(H,29,32)
InChIKeyUDOBODJSQLHDON-UHFFFAOYSA-N
XLogP5.42
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(4-cyanopyridine-2-carbonyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylic acid
CID 118865629
4-cyano-N-[3-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]pyridine-2-carboxamide
CID 118865635
3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide
CID 118865544
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
CID 155228037
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118865568
tert-butyl 4-[5-[[3-(1-methylpiperidin-4-yl)-1-tri(propan-2-yl)silylindol-6-yl]amino]-1-tri(propan-2-yl)silylindol-3-yl]piperidine-1-carboxylate
CID 58512509
3-cyano-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977830
3-cyano-N-(1-methylbenzimidazol-5-yl)benzamide
CID 110728522
3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118981760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate (CID 131746026) is tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate is Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(NC(=O)c3cccc(C#N)c3)ccc21.
What is the InChIKey of tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate?
The InChIKey is UDOBODJSQLHDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-27(2,3)34-26(33)31-12-10-19(11-13-31)23-17-30(4)24-9-8-21(15-22(23)24)29-25(32)20-7-5-6-18(14-20)16-28/h5-9,14-15,17,19H,10-13H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 131746026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).