[1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C29H35FN6O5 — CID 146348406

About [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348406) has the molecular formula C29H35FN6O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146348406
• Molecular Formula: C29H35FN6O5
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.27
• IUPAC Name: [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)C=CCCC(OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2CC2CC2)c1=O
• InChI: InChI=1S/C29H35FN6O5/c1-33(2)25(37)8-6-5-7-24(41-29(40)34(3)4)27(38)32-26-28(39)35(14-13-31-26)18-22-16-20-15-21(30)11-12-23(20)36(22)17-19-9-10-19/h6,8,11-16,19,24H,5,7,9-10,17-18H2,1-4H3,(H,31,32,38)
• InChIKey: ZSKBGVGNWDVGEZ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348406) is [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)C=CCCC(OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2CC2CC2)c1=O.

What is the InChIKey of [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is ZSKBGVGNWDVGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O5/c1-33(2)25(37)8-6-5-7-24(41-29(40)34(3)4)27(38)32-26-28(39)35(14-13-31-26)18-22-16-20-15-21(30)11-12-23(20)36(22)17-19-9-10-19/h6,8,11-16,19,24H,5,7,9-10,17-18H2,1-4H3,(H,31,32,38).

What are the key properties of [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 566.63 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).