(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide

C22H23N3O2S — CID 41414808

IUPAC(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C22H23N3O2S/c1-14(26)24-20(12-15-13-23-18-8-4-2-6-16(15)18)22(27)25-19-10-11-28-21-9-5-3-7-17(19)21/h2-9,13,19-20,23H,10-12H2,1H3,(H,24,26)(H,25,27)/t19-,20+/m0/s1
InChIKeyOWOAEUVCCPPQLB-VQTJNVASSA-N
MW393.51 g/mol
LogP3.57
Rot. Bonds5

About (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide

(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 41414808) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID41414808
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C22H23N3O2S/c1-14(26)24-20(12-15-13-23-18-8-4-2-6-16(15)18)22(27)25-19-10-11-28-21-9-5-3-7-17(19)21/h2-9,13,19-20,23H,10-12H2,1H3,(H,24,26)(H,25,27)/t19-,20+/m0/s1
InChIKeyOWOAEUVCCPPQLB-VQTJNVASSA-N
XLogP3.57
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650100
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-acetamido-3-(1H-indol-3-yl)propanamide
CID 154839678
2-acetamido-N-(3-anilinocyclobutyl)-3-(1H-indol-3-yl)propanamide
CID 166250312
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide
CID 8927914
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2R)-2-acetamido-3-(1H-indol-3-yl)-N-[(2S)-oxan-2-yl]oxypropanamide
CID 94824186
2-acetamido-N-[1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 55349859
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide
CID 127024513

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide (CID 41414808) is (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide is CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is OWOAEUVCCPPQLB-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14(26)24-20(12-15-13-23-18-8-4-2-6-16(15)18)22(27)25-19-10-11-28-21-9-5-3-7-17(19)21/h2-9,13,19-20,23H,10-12H2,1H3,(H,24,26)(H,25,27)/t19-,20+/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide?
(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 393.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 41414808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).