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

C25H29F2N3O2 — CID 11751072

IUPAC8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C25H29F2N3O2/c1-2-10-30(11-4-3-5-16-14-29-23-9-6-17(26)12-20(16)23)18-13-21-19(25(28)31)7-8-22(27)24(21)32-15-18/h6-9,12,14,18,29H,2-5,10-11,13,15H2,1H3,(H2,28,31)
InChIKeyAWTICCZHEMZKBF-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.58
Rot. Bonds9

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

8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 11751072) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID11751072
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C25H29F2N3O2/c1-2-10-30(11-4-3-5-16-14-29-23-9-6-17(26)12-20(16)23)18-13-21-19(25(28)31)7-8-22(27)24(21)32-15-18/h6-9,12,14,18,29H,2-5,10-11,13,15H2,1H3,(H2,28,31)
InChIKeyAWTICCZHEMZKBF-UHFFFAOYSA-N
XLogP4.58
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (CID 11751072) is 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is CCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1.
What is the InChIKey of 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is AWTICCZHEMZKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-2-10-30(11-4-3-5-16-14-29-23-9-6-17(26)12-20(16)23)18-13-21-19(25(28)31)7-8-22(27)24(21)32-15-18/h6-9,12,14,18,29H,2-5,10-11,13,15H2,1H3,(H2,28,31).
What are the key properties of 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[4-(5-fluoro-1H-indol-3-yl)butyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 11751072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).