methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate

C30H28N4O4 — CID 6711038

IUPACmethyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCCn1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C30H28N4O4/c1-37-29(35)27(18-23-20-31-25-15-9-8-14-24(23)25)32-30(36)38-17-16-34-28(22-12-6-3-7-13-22)19-26(33-34)21-10-4-2-5-11-21/h2-15,19-20,27,31H,16-18H2,1H3,(H,32,36)
InChIKeyANTVYRZIXKOSTO-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.21
Rot. Bonds9

About methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 6711038) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID6711038
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Namemethyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCCn1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C30H28N4O4/c1-37-29(35)27(18-23-20-31-25-15-9-8-14-24(23)25)32-30(36)38-17-16-34-28(22-12-6-3-7-13-22)19-26(33-34)21-10-4-2-5-11-21/h2-15,19-20,27,31H,16-18H2,1H3,(H,32,36)
InChIKeyANTVYRZIXKOSTO-UHFFFAOYSA-N
XLogP5.21
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
CID 91978814
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate (CID 6711038) is methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCCn1nc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ANTVYRZIXKOSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-37-29(35)27(18-23-20-31-25-15-9-8-14-24(23)25)32-30(36)38-17-16-34-28(22-12-6-3-7-13-22)19-26(33-34)21-10-4-2-5-11-21/h2-15,19-20,27,31H,16-18H2,1H3,(H,32,36).
What are the key properties of methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 508.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6711038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).