ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate

C28H31N3O4S — CID 10744151

IUPACethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@H](CC(C)C)NC(=O)OCc2ccccc2)sc1-c1cn(C)c2ccccc12
InChIInChI=1S/C28H31N3O4S/c1-5-34-27(32)24-25(21-16-31(4)23-14-10-9-13-20(21)23)36-26(30-24)22(15-18(2)3)29-28(33)35-17-19-11-7-6-8-12-19/h6-14,16,18,22H,5,15,17H2,1-4H3,(H,29,33)/t22-/m0/s1
InChIKeyJAYQGXKEPWEZJU-QFIPXVFZSA-N
MW505.64 g/mol
LogP6.49
Rot. Bonds9

About ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate

ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate (PubChem CID 10744151) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate
PubChem CID10744151
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Nameethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@H](CC(C)C)NC(=O)OCc2ccccc2)sc1-c1cn(C)c2ccccc12
InChIInChI=1S/C28H31N3O4S/c1-5-34-27(32)24-25(21-16-31(4)23-14-10-9-13-20(21)23)36-26(30-24)22(15-18(2)3)29-28(33)35-17-19-11-7-6-8-12-19/h6-14,16,18,22H,5,15,17H2,1-4H3,(H,29,33)/t22-/m0/s1
InChIKeyJAYQGXKEPWEZJU-QFIPXVFZSA-N
XLogP6.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate
CID 70089189
benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10530418
3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid
CID 18313823
benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
CID 10504704
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
CID 10604172
benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10722631
ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
CID 10008765
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate (CID 10744151) is ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc([C@H](CC(C)C)NC(=O)OCc2ccccc2)sc1-c1cn(C)c2ccccc12.
What is the InChIKey of ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JAYQGXKEPWEZJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-5-34-27(32)24-25(21-16-31(4)23-14-10-9-13-20(21)23)36-26(30-24)22(15-18(2)3)29-28(33)35-17-19-11-7-6-8-12-19/h6-14,16,18,22H,5,15,17H2,1-4H3,(H,29,33)/t22-/m0/s1.
What are the key properties of ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate?
ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10744151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).