3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one

C17H17F2N3O2 — CID 155432512

IUPAC3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one
SMILESO=C1C(Nc2c[nH]c3ccccc23)=C(NC2CCC(F)(F)C2)C1O
InChIInChI=1S/C17H17F2N3O2/c18-17(19)6-5-9(7-17)21-13-14(16(24)15(13)23)22-12-8-20-11-4-2-1-3-10(11)12/h1-4,8-9,15,20-23H,5-7H2
InChIKeyNTLWSMGQZXEELT-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.51
Rot. Bonds4

About 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one

3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one (PubChem CID 155432512) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one
PubChem CID155432512
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one
SMILESO=C1C(Nc2c[nH]c3ccccc23)=C(NC2CCC(F)(F)C2)C1O
InChIInChI=1S/C17H17F2N3O2/c18-17(19)6-5-9(7-17)21-13-14(16(24)15(13)23)22-12-8-20-11-4-2-1-3-10(11)12/h1-4,8-9,15,20-23H,5-7H2
InChIKeyNTLWSMGQZXEELT-UHFFFAOYSA-N
XLogP2.51
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one?
The IUPAC name of 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one (CID 155432512) is 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one.
What is the SMILES notation for 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one?
The canonical SMILES for 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one is O=C1C(Nc2c[nH]c3ccccc23)=C(NC2CCC(F)(F)C2)C1O.
What is the InChIKey of 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one?
The InChIKey is NTLWSMGQZXEELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-17(19)6-5-9(7-17)21-13-14(16(24)15(13)23)22-12-8-20-11-4-2-1-3-10(11)12/h1-4,8-9,15,20-23H,5-7H2.
What are the key properties of 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one?
3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one has a molecular weight of 333.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one is sourced from PubChem (CID 155432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).