3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione

C17H15F2N3O2 — CID 155328312

IUPAC3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2c[nH]c3ccccc23)c(N[C@H]2CCC(F)(F)C2)c1=O
InChIInChI=1S/C17H15F2N3O2/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/h1-4,8-9,20-22H,5-7H2/t9-/m0/s1
InChIKeyRSPJGKKILQNPNN-VIFPVBQESA-N
MW331.32 g/mol
LogP3.11
Rot. Bonds4

About 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione

3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155328312) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID155328312
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2c[nH]c3ccccc23)c(N[C@H]2CCC(F)(F)C2)c1=O
InChIInChI=1S/C17H15F2N3O2/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/h1-4,8-9,20-22H,5-7H2/t9-/m0/s1
InChIKeyRSPJGKKILQNPNN-VIFPVBQESA-N
XLogP3.11
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,3-difluorocyclopentyl)amino]-4-hydroxy-2-(1H-indol-3-ylamino)cyclobut-2-en-1-one
CID 155432512
3-(cyclohexylamino)-4-(1H-pyrrolo[3,2-b]pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 155328393
N-(4,4-difluorocyclohexyl)-1H-indole-3-carboxamide
CID 121021872
N-(azetidin-3-ylmethyl)-1H-indol-3-amine
CID 115207247
3-(methylamino)-1H-quinolin-4-one
CID 119084506
1-benzyl-3-(1H-indol-3-yl)urea
CID 7615984
N'-(1H-indol-3-yl)methanediamine
CID 115225408
1-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-3-(1H-indol-3-yl)urea
CID 156574323
(2S,6S)-N-(1H-indol-3-yl)-2,6-dimethylpiperidine-1-carboxamide
CID 7615898
1H-indol-3-ylcarbamic acid
CID 66672709
1-(aminomethyl)-N-(1H-indol-3-yl)cyclopropane-1-carboxamide
CID 115182528
3-amino-4-(1H-indol-3-ylamino)benzoic acid
CID 115127592

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione (CID 155328312) is 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2c[nH]c3ccccc23)c(N[C@H]2CCC(F)(F)C2)c1=O.
What is the InChIKey of 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is RSPJGKKILQNPNN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F2N3O2/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/h1-4,8-9,20-22H,5-7H2/t9-/m0/s1.
What are the key properties of 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione?
3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 331.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3,3-difluorocyclopentyl]amino]-4-(1H-indol-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155328312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).