(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide

C25H31N5O — CID 68855427

IUPAC(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide
SMILESC[C@@H](C(N)=O)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C25H31N5O/c1-18(25(26)31)30-17-20(22-4-2-3-5-24(22)30)9-11-28-12-14-29(15-13-28)21-6-7-23-19(16-21)8-10-27-23/h2-8,10,16,18,20,27H,9,11-15,17H2,1H3,(H2,26,31)/t18-,20+/m0/s1
InChIKeyYXQMROFTQBRDBH-AZUAARDMSA-N
MW417.56 g/mol
LogP3.16
Rot. Bonds6

About (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide

(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide (PubChem CID 68855427) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide
PubChem CID68855427
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide
SMILESC[C@@H](C(N)=O)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C25H31N5O/c1-18(25(26)31)30-17-20(22-4-2-3-5-24(22)30)9-11-28-12-14-29(15-13-28)21-6-7-23-19(16-21)8-10-27-23/h2-8,10,16,18,20,27H,9,11-15,17H2,1H3,(H2,26,31)/t18-,20+/m0/s1
InChIKeyYXQMROFTQBRDBH-AZUAARDMSA-N
XLogP3.16
TPSA68.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide (CID 68855427) is (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide is C[C@@H](C(N)=O)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21.
What is the InChIKey of (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide?
The InChIKey is YXQMROFTQBRDBH-AZUAARDMSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18(25(26)31)30-17-20(22-4-2-3-5-24(22)30)9-11-28-12-14-29(15-13-28)21-6-7-23-19(16-21)8-10-27-23/h2-8,10,16,18,20,27H,9,11-15,17H2,1H3,(H2,26,31)/t18-,20+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide?
(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide has a molecular weight of 417.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propanamide is sourced from PubChem (CID 68855427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).