ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate

C27H25N3O4 — CID 44591981

IUPACethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H25N3O4/c1-2-34-27(33)24(16-18-10-4-3-5-11-18)30-25(31)20-13-7-9-15-22(20)29-26(32)23-17-19-12-6-8-14-21(19)28-23/h3-15,17,24,28H,2,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyBZHUCSYAEOOMGB-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.32
Rot. Bonds8

About ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate

ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate (PubChem CID 44591981) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
PubChem CID44591981
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H25N3O4/c1-2-34-27(33)24(16-18-10-4-3-5-11-18)30-25(31)20-13-7-9-15-22(20)29-26(32)23-17-19-12-6-8-14-21(19)28-23/h3-15,17,24,28H,2,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyBZHUCSYAEOOMGB-UHFFFAOYSA-N
XLogP4.32
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 101132825
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
N-[2-(1-phenylpropan-2-ylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 44592009
2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 45482486
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 44592485
ethyl (2S)-2-[(2-benzamidobenzoyl)amino]butanoate
CID 2177719
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
CID 11305968
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate (CID 44591981) is ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is BZHUCSYAEOOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-2-34-27(33)24(16-18-10-4-3-5-11-18)30-25(31)20-13-7-9-15-22(20)29-26(32)23-17-19-12-6-8-14-21(19)28-23/h3-15,17,24,28H,2,16H2,1H3,(H,29,32)(H,30,31).
What are the key properties of ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate?
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 455.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 44591981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).