(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

C23H26FN3 — CID 175256303

IUPAC(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2ccc(-c3ccc4c(ccn4C)c3)c(F)c2)=CN1
InChIInChI=1S/C23H26FN3/c1-4-19-13-20(14-25-19)26-15(2)16-5-7-21(22(24)12-16)17-6-8-23-18(11-17)9-10-27(23)3/h5-12,14-15,19,25-26H,4,13H2,1-3H3/t15?,19-/m0/s1
InChIKeyMHBNFBNZCWGCMH-FUBQLUNQSA-N
MW363.48 g/mol
LogP5.25
Rot. Bonds5

About (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256303) has the molecular formula C23H26FN3 and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256303
Molecular FormulaC23H26FN3
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2ccc(-c3ccc4c(ccn4C)c3)c(F)c2)=CN1
InChIInChI=1S/C23H26FN3/c1-4-19-13-20(14-25-19)26-15(2)16-5-7-21(22(24)12-16)17-6-8-23-18(11-17)9-10-27(23)3/h5-12,14-15,19,25-26H,4,13H2,1-3H3/t15?,19-/m0/s1
InChIKeyMHBNFBNZCWGCMH-FUBQLUNQSA-N
XLogP5.25
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (CID 175256303) is (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2ccc(-c3ccc4c(ccn4C)c3)c(F)c2)=CN1.
What is the InChIKey of (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is MHBNFBNZCWGCMH-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H26FN3/c1-4-19-13-20(14-25-19)26-15(2)16-5-7-21(22(24)12-16)17-6-8-23-18(11-17)9-10-27(23)3/h5-12,14-15,19,25-26H,4,13H2,1-3H3/t15?,19-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 363.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).