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

C21H21F2N3O2 — CID 91261317

IUPAC8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(CNCCc1c[nH]c3ccc(F)cc13)CO2
InChIInChI=1S/C21H21F2N3O2/c22-14-1-4-19-16(8-14)13(10-26-19)5-6-25-9-12-7-17-15(21(24)27)2-3-18(23)20(17)28-11-12/h1-4,8,10,12,25-26H,5-7,9,11H2,(H2,24,27)
InChIKeyNLJWUFZNARMNDP-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.93
Rot. Bonds6

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

8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 91261317) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID91261317
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(CNCCc1c[nH]c3ccc(F)cc13)CO2
InChIInChI=1S/C21H21F2N3O2/c22-14-1-4-19-16(8-14)13(10-26-19)5-6-25-9-12-7-17-15(21(24)27)2-3-18(23)20(17)28-11-12/h1-4,8,10,12,25-26H,5-7,9,11H2,(H2,24,27)
InChIKeyNLJWUFZNARMNDP-UHFFFAOYSA-N
XLogP2.93
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11845817
(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 25139653
3-[3-(5-chloro-1H-indol-3-yl)propyl-(cyclopropylmethyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439125
3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
CID 91512759
3-[3-(5-chloro-1H-indol-3-yl)propyl-ethylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69437957
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclopentyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11466308
(3R)-8-fluoro-3-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25139365
N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11248961
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25140792
3-[[1-cyclobutyl-3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-ethyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439152
(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 25138744
3-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11259845

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide (CID 91261317) is 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(F)c2c1CC(CNCCc1c[nH]c3ccc(F)cc13)CO2.
What is the InChIKey of 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is NLJWUFZNARMNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-14-1-4-19-16(8-14)13(10-26-19)5-6-25-9-12-7-17-15(21(24)27)2-3-18(23)20(17)28-11-12/h1-4,8,10,12,25-26H,5-7,9,11H2,(H2,24,27).
What are the key properties of 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide?
8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 91261317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).