(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one

C25H25N3OS — CID 8645646

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one
SMILESC[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H25N3OS/c1-17(25(29)28-13-12-18-7-2-5-10-23(18)28)26-16-21(24-11-6-14-30-24)20-15-27-22-9-4-3-8-19(20)22/h2-11,14-15,17,21,26-27H,12-13,16H2,1H3/t17-,21+/m0/s1
InChIKeyRLYAQZROVKOBFV-LAUBAEHRSA-N
MW415.56 g/mol
LogP4.93
Rot. Bonds6

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one (PubChem CID 8645646) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one
PubChem CID8645646
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one
SMILESC[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H25N3OS/c1-17(25(29)28-13-12-18-7-2-5-10-23(18)28)26-16-21(24-11-6-14-30-24)20-15-27-22-9-4-3-8-19(20)22/h2-11,14-15,17,21,26-27H,12-13,16H2,1H3/t17-,21+/m0/s1
InChIKeyRLYAQZROVKOBFV-LAUBAEHRSA-N
XLogP4.93
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 9452151
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
CID 40988675
(2S)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-N-(2-thiophen-2-ylethyl)propanamide
CID 8645798
(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide
CID 8645674
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
4-(2-hydroxyphenyl)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]piperazine-1-carboxamide
CID 42934708
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39894229
1-[1-(4-fluorophenyl)ethyl]-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1-methylurea
CID 55472337
N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 55329076
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 31139341

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one (CID 8645646) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one is C[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one?
The InChIKey is RLYAQZROVKOBFV-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17(25(29)28-13-12-18-7-2-5-10-23(18)28)26-16-21(24-11-6-14-30-24)20-15-27-22-9-4-3-8-19(20)22/h2-11,14-15,17,21,26-27H,12-13,16H2,1H3/t17-,21+/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one has a molecular weight of 415.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one is sourced from PubChem (CID 8645646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).