2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

C20H24N4O3S — CID 25196360

IUPAC2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N1CC[C@H](Nc2cc(C)cc3cc(C4=NC(CC(=O)O)CS4)[nH]c23)C1
InChIInChI=1S/C20H24N4O3S/c1-11-5-13-7-17(20-22-15(10-28-20)8-18(26)27)23-19(13)16(6-11)21-14-3-4-24(9-14)12(2)25/h5-7,14-15,21,23H,3-4,8-10H2,1-2H3,(H,26,27)/t14-,15?/m0/s1
InChIKeyGBDMCQFOXLWVGC-MLCCFXAWSA-N
MW400.50 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25196360) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25196360
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N1CC[C@H](Nc2cc(C)cc3cc(C4=NC(CC(=O)O)CS4)[nH]c23)C1
InChIInChI=1S/C20H24N4O3S/c1-11-5-13-7-17(20-22-15(10-28-20)8-18(26)27)23-19(13)16(6-11)21-14-3-4-24(9-14)12(2)25/h5-7,14-15,21,23H,3-4,8-10H2,1-2H3,(H,26,27)/t14-,15?/m0/s1
InChIKeyGBDMCQFOXLWVGC-MLCCFXAWSA-N
XLogP2.85
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25196360) is 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is CC(=O)N1CC[C@H](Nc2cc(C)cc3cc(C4=NC(CC(=O)O)CS4)[nH]c23)C1.
What is the InChIKey of 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is GBDMCQFOXLWVGC-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-11-5-13-7-17(20-22-15(10-28-20)8-18(26)27)23-19(13)16(6-11)21-14-3-4-24(9-14)12(2)25/h5-7,14-15,21,23H,3-4,8-10H2,1-2H3,(H,26,27)/t14-,15?/m0/s1.
What are the key properties of 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 400.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25196360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).