methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate

C32H28N2O3S — CID 71183941

IUPACmethyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
SMILESCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C32H28N2O3S/c1-37-31(36)29(34-30(35)28-21-23-13-11-12-20-27(23)33-28)22-38-32(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21,29,33H,22H2,1H3,(H,34,35)
InChIKeyRKJJSWPIMFLGFG-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.16
Rot. Bonds9

About methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate

methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate (PubChem CID 71183941) has the molecular formula C32H28N2O3S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
PubChem CID71183941
Molecular FormulaC32H28N2O3S
Molecular Weight520.65 g/mol
Exact Mass520.18
IUPAC Namemethyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
SMILESCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C32H28N2O3S/c1-37-31(36)29(34-30(35)28-21-23-13-11-12-20-27(23)33-28)22-38-32(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21,29,33H,22H2,1H3,(H,34,35)
InChIKeyRKJJSWPIMFLGFG-UHFFFAOYSA-N
XLogP6.16
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
3-(1H-indole-2-carbonylamino)-2-methoxypropanoic acid
CID 114144333
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate?
The IUPAC name of methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate (CID 71183941) is methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate is COC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate?
The InChIKey is RKJJSWPIMFLGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3S/c1-37-31(36)29(34-30(35)28-21-23-13-11-12-20-27(23)33-28)22-38-32(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21,29,33H,22H2,1H3,(H,34,35).
What are the key properties of methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate?
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate has a molecular weight of 520.65 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate is sourced from PubChem (CID 71183941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).