tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C25H34N6O3 — CID 88973436

IUPACtert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESC=C(C)/N=C(\C=C/N)n1ccc2c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cccc21
InChIInChI=1S/C25H34N6O3/c1-18(2)28-22(9-11-26)31-12-10-19-20(7-6-8-21(19)31)29-13-15-30(16-14-29)23(32)17-27-24(33)34-25(3,4)5/h6-12H,1,13-17,26H2,2-5H3,(H,27,33)/b11-9-,28-22+
InChIKeySXZHCLULLGKNOQ-HCPHVBEYSA-N
MW466.59 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 88973436) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID88973436
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Nametert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESC=C(C)/N=C(\C=C/N)n1ccc2c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cccc21
InChIInChI=1S/C25H34N6O3/c1-18(2)28-22(9-11-26)31-12-10-19-20(7-6-8-21(19)31)29-13-15-30(16-14-29)23(32)17-27-24(33)34-25(3,4)5/h6-12H,1,13-17,26H2,2-5H3,(H,27,33)/b11-9-,28-22+
InChIKeySXZHCLULLGKNOQ-HCPHVBEYSA-N
XLogP3.07
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 88973436) is tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is C=C(C)/N=C(\C=C/N)n1ccc2c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cccc21.
What is the InChIKey of tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is SXZHCLULLGKNOQ-HCPHVBEYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-18(2)28-22(9-11-26)31-12-10-19-20(7-6-8-21(19)31)29-13-15-30(16-14-29)23(32)17-27-24(33)34-25(3,4)5/h6-12H,1,13-17,26H2,2-5H3,(H,27,33)/b11-9-,28-22+.
What are the key properties of tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 466.59 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[1-[C-[(Z)-2-aminoethenyl]-N-prop-1-en-2-ylcarbonimidoyl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 88973436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).