(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C24H19N3O3S — CID 2412048

IUPAC(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESN#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIInChI=1S/C24H19N3O3S/c25-13-16-7-9-17(10-8-16)15-30-24(29)21(27-23(28)22-6-3-11-31-22)12-18-14-26-20-5-2-1-4-19(18)20/h1-11,14,21,26H,12,15H2,(H,27,28)/t21-/m0/s1
InChIKeyXVJDWLAHLQYBTR-NRFANRHFSA-N
MW429.50 g/mol
LogP4.19
Rot. Bonds7

About (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2412048) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2412048
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESN#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIInChI=1S/C24H19N3O3S/c25-13-16-7-9-17(10-8-16)15-30-24(29)21(27-23(28)22-6-3-11-31-22)12-18-14-26-20-5-2-1-4-19(18)20/h1-11,14,21,26H,12,15H2,(H,27,28)/t21-/m0/s1
InChIKeyXVJDWLAHLQYBTR-NRFANRHFSA-N
XLogP4.19
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 5021294
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
(2-chlorophenyl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23738438
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
N-[3-(1H-indol-3-yl)-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46424980
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 42552078
(2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23823491
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
(2-oxooxolan-3-yl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23828859
[2-(4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 3624220
N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55937049

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 2412048) is (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is N#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is XVJDWLAHLQYBTR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19N3O3S/c25-13-16-7-9-17(10-8-16)15-30-24(29)21(27-23(28)22-6-3-11-31-22)12-18-14-26-20-5-2-1-4-19(18)20/h1-11,14,21,26H,12,15H2,(H,27,28)/t21-/m0/s1.
What are the key properties of (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 429.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2412048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).