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

C30H31FN4O3 — CID 74009483

IUPACtert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC=Cc1c(NC(=O)CNC(=O)OC(C)(C)C)ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C30H31FN4O3/c1-6-7-22-24(34-25(36)18-33-29(37)38-30(2,3)4)13-12-23-26(19-14-16-32-17-15-19)27(35(5)28(22)23)20-8-10-21(31)11-9-20/h6-17H,18H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyDGLGSFDQHIWUDP-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.54
Rot. Bonds6

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

tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 74009483) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID74009483
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Nametert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC=Cc1c(NC(=O)CNC(=O)OC(C)(C)C)ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C30H31FN4O3/c1-6-7-22-24(34-25(36)18-33-29(37)38-30(2,3)4)13-12-23-26(19-14-16-32-17-15-19)27(35(5)28(22)23)20-8-10-21(31)11-9-20/h6-17H,18H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyDGLGSFDQHIWUDP-UHFFFAOYSA-N
XLogP6.54
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate (CID 74009483) is tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate is CC=Cc1c(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-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is DGLGSFDQHIWUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-6-7-22-24(34-25(36)18-33-29(37)38-30(2,3)4)13-12-23-26(19-14-16-32-17-15-19)27(35(5)28(22)23)20-8-10-21(31)11-9-20/h6-17H,18H2,1-5H3,(H,33,37)(H,34,36).
What are the key properties of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 514.60 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-7-prop-1-enyl-3-pyridin-4-ylindol-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 74009483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).