5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one

C24H20F2N4O2 — CID 23647555

IUPAC5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-difluoro-1H-indol-2-one
SMILESC1=CC=C2C(=C1)C(=CN2)C[C@@H](COC3=CN=CC(=C3)C4=CC5=C(C=C4)NC(=O)C5(F)F)N
InChIInChI=1S/C24H20F2N4O2/c25-24(26)20-9-14(5-6-22(20)30-23(24)31)15-8-18(12-28-10-15)32-13-17(27)7-16-11-29-21-4-2-1-3-19(16)21/h1-6,8-12,17,29H,7,13,27H2,(H,30,31)/t17-/m0/s1
InChIKeyZMAFYLOMUUDBHH-KRWDZBQOSA-N
MW434.40 g/mol
LogP3.20
Rot. Bonds6

About 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one

5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one (PubChem CID 23647555) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.40 g/mol. Its IUPAC name is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one
PubChem CID23647555
Molecular FormulaC24H20F2N4O2
Molecular Weight434.40 g/mol
Exact Mass434.16
IUPAC Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-difluoro-1H-indol-2-one
SMILESC1=CC=C2C(=C1)C(=CN2)C[C@@H](COC3=CN=CC(=C3)C4=CC5=C(C=C4)NC(=O)C5(F)F)N
InChIInChI=1S/C24H20F2N4O2/c25-24(26)20-9-14(5-6-22(20)30-23(24)31)15-8-18(12-28-10-15)32-13-17(27)7-16-11-29-21-4-2-1-3-19(16)21/h1-6,8-12,17,29H,7,13,27H2,(H,30,31)/t17-/m0/s1
InChIKeyZMAFYLOMUUDBHH-KRWDZBQOSA-N
XLogP3.20
TPSA93.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity680

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one?
The IUPAC name of 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one (CID 23647555) is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-difluoro-1H-indol-2-one.
What is the SMILES notation for 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one?
The canonical SMILES for 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one is C1=CC=C2C(=C1)C(=CN2)C[C@@H](COC3=CN=CC(=C3)C4=CC5=C(C=C4)NC(=O)C5(F)F)N.
What is the InChIKey of 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one?
The InChIKey is ZMAFYLOMUUDBHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c25-24(26)20-9-14(5-6-22(20)30-23(24)31)15-8-18(12-28-10-15)32-13-17(27)7-16-11-29-21-4-2-1-3-19(16)21/h1-6,8-12,17,29H,7,13,27H2,(H,30,31)/t17-/m0/s1.
What are the key properties of 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one?
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one has a molecular weight of 434.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one is sourced from PubChem (CID 23647555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).