phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate

C23H21N3O3S — CID 44608889

IUPACphenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate
SMILESCc1[nH]c2ccccc2c1C[C@@H](NC(=O)Oc1ccccc1)C(=O)Nc1cccs1
InChIInChI=1S/C23H21N3O3S/c1-15-18(17-10-5-6-11-19(17)24-15)14-20(22(27)26-21-12-7-13-30-21)25-23(28)29-16-8-3-2-4-9-16/h2-13,20,24H,14H2,1H3,(H,25,28)(H,26,27)/t20-/m1/s1
InChIKeySIYRRBOJPQKTLP-HXUWFJFHSA-N
MW419.51 g/mol
LogP4.88
Rot. Bonds6

About phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate

phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate (PubChem CID 44608889) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate
PubChem CID44608889
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namephenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate
SMILESCc1[nH]c2ccccc2c1C[C@@H](NC(=O)Oc1ccccc1)C(=O)Nc1cccs1
InChIInChI=1S/C23H21N3O3S/c1-15-18(17-10-5-6-11-19(17)24-15)14-20(22(27)26-21-12-7-13-30-21)25-23(28)29-16-8-3-2-4-9-16/h2-13,20,24H,14H2,1H3,(H,25,28)(H,26,27)/t20-/m1/s1
InChIKeySIYRRBOJPQKTLP-HXUWFJFHSA-N
XLogP4.88
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782331
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
N-[(2-methyl-1H-indol-3-yl)methyl]thiophene-2-carboxamide
CID 110782300
phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
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CID 126005197
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126005434
(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162671805
phenyl N-(1-thiophen-2-ylethyl)carbamate
CID 60629917
phenyl N-[(2S)-1-oxo-3-phenyl-1-(4-phenylanilino)propan-2-yl]carbamate
CID 126004333
N-[(2-methyl-1H-indol-3-yl)methyl]-2-phenoxyacetamide
CID 110782317
2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 43630780

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate (CID 44608889) is phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate is Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)Oc1ccccc1)C(=O)Nc1cccs1.
What is the InChIKey of phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate?
The InChIKey is SIYRRBOJPQKTLP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-18(17-10-5-6-11-19(17)24-15)14-20(22(27)26-21-12-7-13-30-21)25-23(28)29-16-8-3-2-4-9-16/h2-13,20,24H,14H2,1H3,(H,25,28)(H,26,27)/t20-/m1/s1.
What are the key properties of phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate?
phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate has a molecular weight of 419.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 44608889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).