3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide

C28H31F2N3O2 — CID 69441309

About 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide

3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 69441309) has the molecular formula C28H31F2N3O2 and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide
• PubChem CID: 69441309
• Molecular Formula: C28H31F2N3O2
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.24
• IUPAC Name: 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide
• SMILES: O=C(NC1CC1)c1cccc2c1CC(NC(CCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
• InChI: InChI=1S/C28H31F2N3O2/c29-18-11-22-17(14-31-27(22)24(30)12-18)7-10-25(16-3-1-4-16)32-20-13-23-21(28(34)33-19-8-9-19)5-2-6-26(23)35-15-20/h2,5-6,11-12,14,16,19-20,25,31-32H,1,3-4,7-10,13,15H2,(H,33,34)
• InChIKey: IYTAWBQSGPJYJG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 66.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide?

The IUPAC name of 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide (CID 69441309) is 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide.

What is the SMILES notation for 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide?

The canonical SMILES for 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide is O=C(NC1CC1)c1cccc2c1CC(NC(CCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2.

What is the InChIKey of 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide?

The InChIKey is IYTAWBQSGPJYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2/c29-18-11-22-17(14-31-27(22)24(30)12-18)7-10-25(16-3-1-4-16)32-20-13-23-21(28(34)33-19-8-9-19)5-2-6-26(23)35-15-20/h2,5-6,11-12,14,16,19-20,25,31-32H,1,3-4,7-10,13,15H2,(H,33,34).

What are the key properties of 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide?

3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-cyclobutyl-3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 69441309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).