tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate

C29H35N5O3 — CID 150412030

IUPACtert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc3ccc(C#N)cc3n2Cc2cccc(N)c2)CC1
InChIInChI=1S/C29H35N5O3/c1-29(2,3)37-28(36)32-12-9-20-10-13-33(14-11-20)27(35)26-17-23-8-7-21(18-30)16-25(23)34(26)19-22-5-4-6-24(31)15-22/h4-8,15-17,20H,9-14,19,31H2,1-3H3,(H,32,36)
InChIKeyHFZIFLBQASHBGT-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.91
Rot. Bonds6

About tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 150412030) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
PubChem CID150412030
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Nametert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc3ccc(C#N)cc3n2Cc2cccc(N)c2)CC1
InChIInChI=1S/C29H35N5O3/c1-29(2,3)37-28(36)32-12-9-20-10-13-33(14-11-20)27(35)26-17-23-8-7-21(18-30)16-25(23)34(26)19-22-5-4-6-24(31)15-22/h4-8,15-17,20H,9-14,19,31H2,1-3H3,(H,32,36)
InChIKeyHFZIFLBQASHBGT-UHFFFAOYSA-N
XLogP4.91
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate (CID 150412030) is tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc3ccc(C#N)cc3n2Cc2cccc(N)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is HFZIFLBQASHBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-29(2,3)37-28(36)32-12-9-20-10-13-33(14-11-20)27(35)26-17-23-8-7-21(18-30)16-25(23)34(26)19-22-5-4-6-24(31)15-22/h4-8,15-17,20H,9-14,19,31H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 501.63 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 150412030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).