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

C26H29F2N3O2 — CID 11339973

IUPAC3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C26H29F2N3O2/c27-17-7-10-24-21(12-17)16(14-30-24)4-1-2-11-31(18-5-3-6-18)19-13-22-20(26(29)32)8-9-23(28)25(22)33-15-19/h7-10,12,14,18-19,30H,1-6,11,13,15H2,(H2,29,32)
InChIKeyZLUKFUCCMBNVOG-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.73
Rot. Bonds8

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

3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 11339973) has the molecular formula C26H29F2N3O2 and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID11339973
Molecular FormulaC26H29F2N3O2
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C26H29F2N3O2/c27-17-7-10-24-21(12-17)16(14-30-24)4-1-2-11-31(18-5-3-6-18)19-13-22-20(26(29)32)8-9-23(28)25(22)33-15-19/h7-10,12,14,18-19,30H,1-6,11,13,15H2,(H2,29,32)
InChIKeyZLUKFUCCMBNVOG-UHFFFAOYSA-N
XLogP4.73
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.73
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 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 11339973) is 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is ZLUKFUCCMBNVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c27-17-7-10-24-21(12-17)16(14-30-24)4-1-2-11-31(18-5-3-6-18)19-13-22-20(26(29)32)8-9-23(28)25(22)33-15-19/h7-10,12,14,18-19,30H,1-6,11,13,15H2,(H2,29,32).
What are the key properties of 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 11339973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).