8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide

C25H29F2N3O2 — CID 25139785

IUPAC8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CCCCn1ccc2cccc(F)c21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C25H29F2N3O2/c1-2-11-29(12-3-4-13-30-14-10-17-6-5-7-21(26)23(17)30)18-15-20-19(25(28)31)8-9-22(27)24(20)32-16-18/h5-10,14,18H,2-4,11-13,15-16H2,1H3,(H2,28,31)
InChIKeyBJKBVFNZRMPFPS-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.51
Rot. Bonds9

About 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide

8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 25139785) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID25139785
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CCCCn1ccc2cccc(F)c21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C25H29F2N3O2/c1-2-11-29(12-3-4-13-30-14-10-17-6-5-7-21(26)23(17)30)18-15-20-19(25(28)31)8-9-22(27)24(20)32-16-18/h5-10,14,18H,2-4,11-13,15-16H2,1H3,(H2,28,31)
InChIKeyBJKBVFNZRMPFPS-UHFFFAOYSA-N
XLogP4.51
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (CID 25139785) is 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is CCCN(CCCCn1ccc2cccc(F)c21)C1COc2c(F)ccc(C(N)=O)c2C1.
What is the InChIKey of 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is BJKBVFNZRMPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-2-11-29(12-3-4-13-30-14-10-17-6-5-7-21(26)23(17)30)18-15-20-19(25(28)31)8-9-22(27)24(20)32-16-18/h5-10,14,18H,2-4,11-13,15-16H2,1H3,(H2,28,31).
What are the key properties of 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[4-(7-fluoroindol-1-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 25139785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).