2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid

C26H30FN5O5 — CID 68857897

IUPAC2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid
SMILESNC(=O)CN1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C24H28FN5O.C2H2O4/c25-21-14-19(13-17-5-7-27-24(17)21)29-11-9-28(10-12-29)8-6-18-15-30(16-23(26)31)22-4-2-1-3-20(18)22;3-1(4)2(5)6/h1-5,7,13-14,18,27H,6,8-12,15-16H2,(H2,26,31);(H,3,4)(H,5,6)/t18-;/m1./s1
InChIKeyJFDCPLUBTDRWBO-GMUIIQOCSA-N
MW511.55 g/mol
LogP2.06
Rot. Bonds6

About 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid

2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid (PubChem CID 68857897) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid.

Molecular Properties

Compound Name2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid
PubChem CID68857897
Molecular FormulaC26H30FN5O5
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid
SMILESNC(=O)CN1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C24H28FN5O.C2H2O4/c25-21-14-19(13-17-5-7-27-24(17)21)29-11-9-28(10-12-29)8-6-18-15-30(16-23(26)31)22-4-2-1-3-20(18)22;3-1(4)2(5)6/h1-5,7,13-14,18,27H,6,8-12,15-16H2,(H2,26,31);(H,3,4)(H,5,6)/t18-;/m1./s1
InChIKeyJFDCPLUBTDRWBO-GMUIIQOCSA-N
XLogP2.06
TPSA143.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid?
The IUPAC name of 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid (CID 68857897) is 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid.
What is the SMILES notation for 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid?
The canonical SMILES for 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid is NC(=O)CN1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid?
The InChIKey is JFDCPLUBTDRWBO-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H28FN5O.C2H2O4/c25-21-14-19(13-17-5-7-27-24(17)21)29-11-9-28(10-12-29)8-6-18-15-30(16-23(26)31)22-4-2-1-3-20(18)22;3-1(4)2(5)6/h1-5,7,13-14,18,27H,6,8-12,15-16H2,(H2,26,31);(H,3,4)(H,5,6)/t18-;/m1./s1.
What are the key properties of 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid?
2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid has a molecular weight of 511.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]acetamide;oxalic acid is sourced from PubChem (CID 68857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).