4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide

C27H28FN5O3 — CID 137001063

IUPAC4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
SMILESCCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3cc4c(-c5nnc(C)o5)c[nH]c4cc3F)cc2)C1
InChIInChI=1S/C27H28FN5O3/c1-4-25(34)30-18-9-10-19(11-18)33(3)27(35)17-7-5-16(6-8-17)20-12-21-22(26-32-31-15(2)36-26)14-29-24(21)13-23(20)28/h5-8,12-14,18-19,29H,4,9-11H2,1-3H3,(H,30,34)/t18-,19+/m0/s1
InChIKeyKTDHTPBKNCGRTH-RBUKOAKNSA-N
MW489.55 g/mol
LogP4.85
Rot. Bonds6

About 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide

4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide (PubChem CID 137001063) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide.

Molecular Properties

Compound Name4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
PubChem CID137001063
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
SMILESCCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3cc4c(-c5nnc(C)o5)c[nH]c4cc3F)cc2)C1
InChIInChI=1S/C27H28FN5O3/c1-4-25(34)30-18-9-10-19(11-18)33(3)27(35)17-7-5-16(6-8-17)20-12-21-22(26-32-31-15(2)36-26)14-29-24(21)13-23(20)28/h5-8,12-14,18-19,29H,4,9-11H2,1-3H3,(H,30,34)/t18-,19+/m0/s1
InChIKeyKTDHTPBKNCGRTH-RBUKOAKNSA-N
XLogP4.85
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
The IUPAC name of 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide (CID 137001063) is 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide.
What is the SMILES notation for 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
The canonical SMILES for 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide is CCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3cc4c(-c5nnc(C)o5)c[nH]c4cc3F)cc2)C1.
What is the InChIKey of 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
The InChIKey is KTDHTPBKNCGRTH-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-4-25(34)30-18-9-10-19(11-18)33(3)27(35)17-7-5-16(6-8-17)20-12-21-22(26-32-31-15(2)36-26)14-29-24(21)13-23(20)28/h5-8,12-14,18-19,29H,4,9-11H2,1-3H3,(H,30,34)/t18-,19+/m0/s1.
What are the key properties of 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide has a molecular weight of 489.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide is sourced from PubChem (CID 137001063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).