tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate

C31H33FN4O3 — CID 72505992

IUPACtert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC=CCc1c(NC(=O)CNC(=O)OC(C)(C)C)ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C31H33FN4O3/c1-6-7-8-23-25(35-26(37)19-34-30(38)39-31(2,3)4)14-13-24-27(20-15-17-33-18-16-20)28(36(5)29(23)24)21-9-11-22(32)12-10-21/h6-7,9-18H,8,19H2,1-5H3,(H,34,38)(H,35,37)
InChIKeyWSNVMRQYKBILLO-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.63
Rot. Bonds7

About tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 72505992) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID72505992
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Nametert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC=CCc1c(NC(=O)CNC(=O)OC(C)(C)C)ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C31H33FN4O3/c1-6-7-8-23-25(35-26(37)19-34-30(38)39-31(2,3)4)14-13-24-27(20-15-17-33-18-16-20)28(36(5)29(23)24)21-9-11-22(32)12-10-21/h6-7,9-18H,8,19H2,1-5H3,(H,34,38)(H,35,37)
InChIKeyWSNVMRQYKBILLO-UHFFFAOYSA-N
XLogP6.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate (CID 72505992) is tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate is CC=CCc1c(NC(=O)CNC(=O)OC(C)(C)C)ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12.
What is the InChIKey of tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is WSNVMRQYKBILLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-6-7-8-23-25(35-26(37)19-34-30(38)39-31(2,3)4)14-13-24-27(20-15-17-33-18-16-20)28(36(5)29(23)24)21-9-11-22(32)12-10-21/h6-7,9-18H,8,19H2,1-5H3,(H,34,38)(H,35,37).
What are the key properties of tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 528.63 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[7-but-2-enyl-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 72505992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).