ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate

C23H27N3O5 — CID 95081927

IUPACethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C23H27N3O5/c1-4-31-22(28)15(2)25-23(29)24-14-16-5-6-17-11-12-26(20(17)13-16)21(27)18-7-9-19(30-3)10-8-18/h5-10,13,15H,4,11-12,14H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
InChIKeyVTLGPSFHMPNNNN-HNNXBMFYSA-N
MW425.49 g/mol
LogP2.65
Rot. Bonds7

About ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate

ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate (PubChem CID 95081927) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate
PubChem CID95081927
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nameethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C23H27N3O5/c1-4-31-22(28)15(2)25-23(29)24-14-16-5-6-17-11-12-26(20(17)13-16)21(27)18-7-9-19(30-3)10-8-18/h5-10,13,15H,4,11-12,14H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
InChIKeyVTLGPSFHMPNNNN-HNNXBMFYSA-N
XLogP2.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate with MolForge

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Related Compounds

N-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]propanamide
CID 53099278
1-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-3-propan-2-ylurea
CID 53099492
3,5-dimethoxy-N-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]benzamide
CID 53099251
1-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]-3-(3-methoxyphenyl)urea
CID 53099631
1-(2,4-dimethoxyphenyl)-3-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099677
2-(3,4-dimethoxyphenyl)-N-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]acetamide
CID 53099252
2-cyclopentyl-N-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]acetamide
CID 53099268
1-(4-methoxyphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099728
1-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3-(4-ethoxyphenyl)urea
CID 53099512
ethyl 2-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methylcarbamoylamino]propanoate
CID 53099629
ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
CID 53099448
ethyl 2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]acetate
CID 53099745

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate (CID 95081927) is ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate is CCOC(=O)[C@H](C)NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate?
The InChIKey is VTLGPSFHMPNNNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-4-31-22(28)15(2)25-23(29)24-14-16-5-6-17-11-12-26(20(17)13-16)21(27)18-7-9-19(30-3)10-8-18/h5-10,13,15H,4,11-12,14H2,1-3H3,(H2,24,25,29)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate?
ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate has a molecular weight of 425.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]propanoate is sourced from PubChem (CID 95081927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).