methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate

C28H25ClN8O4 — CID 90378576

IUPACmethyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3N3C=NNN3)cc12
InChIInChI=1S/C28H25ClN8O4/c1-41-28(40)26-21-15-20(9-10-22(21)33-34-26)31-27(39)23(13-17-5-3-2-4-6-17)32-25(38)12-7-18-14-19(29)8-11-24(18)37-16-30-35-36-37/h2-12,14-16,23,35-36H,13H2,1H3,(H,31,39)(H,32,38)(H,33,34)/b12-7+/t23-/m0/s1
InChIKeyYDJWSDUDARDCQY-LZMFZKJZSA-N
MW573.01 g/mol
LogP3.15
Rot. Bonds9

About methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate

methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate (PubChem CID 90378576) has the molecular formula C28H25ClN8O4 and a molecular weight of 573.01 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate
PubChem CID90378576
Molecular FormulaC28H25ClN8O4
Molecular Weight573.01 g/mol
Exact Mass572.17
IUPAC Namemethyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3N3C=NNN3)cc12
InChIInChI=1S/C28H25ClN8O4/c1-41-28(40)26-21-15-20(9-10-22(21)33-34-26)31-27(39)23(13-17-5-3-2-4-6-17)32-25(38)12-7-18-14-19(29)8-11-24(18)37-16-30-35-36-37/h2-12,14-16,23,35-36H,13H2,1H3,(H,31,39)(H,32,38)(H,33,34)/b12-7+/t23-/m0/s1
InChIKeyYDJWSDUDARDCQY-LZMFZKJZSA-N
XLogP3.15
TPSA152.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.01
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate (CID 90378576) is methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3N3C=NNN3)cc12.
What is the InChIKey of methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate?
The InChIKey is YDJWSDUDARDCQY-LZMFZKJZSA-N. The full InChI is InChI=1S/C28H25ClN8O4/c1-41-28(40)26-21-15-20(9-10-22(21)33-34-26)31-27(39)23(13-17-5-3-2-4-6-17)32-25(38)12-7-18-14-19(29)8-11-24(18)37-16-30-35-36-37/h2-12,14-16,23,35-36H,13H2,1H3,(H,31,39)(H,32,38)(H,33,34)/b12-7+/t23-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate?
methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate has a molecular weight of 573.01 g/mol, XLogP of 3.15, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-1H-indazole-3-carboxylate is sourced from PubChem (CID 90378576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).