N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide

C31H28N2OS — CID 24860948

IUPACN-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide
SMILESO=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C31H28N2OS/c34-30(33-23-24-16-17-29-25(22-24)18-20-32-29)19-21-35-31(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-18,20,22,32H,19,21,23H2,(H,33,34)
InChIKeyPGUNHXHHURQTDY-UHFFFAOYSA-N
MW476.65 g/mol
LogP6.90
Rot. Bonds9

About N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide

N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide (PubChem CID 24860948) has the molecular formula C31H28N2OS and a molecular weight of 476.65 g/mol. Its IUPAC name is N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide
PubChem CID24860948
Molecular FormulaC31H28N2OS
Molecular Weight476.65 g/mol
Exact Mass476.19
IUPAC NameN-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide
SMILESO=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C31H28N2OS/c34-30(33-23-24-16-17-29-25(22-24)18-20-32-29)19-21-35-31(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-18,20,22,32H,19,21,23H2,(H,33,34)
InChIKeyPGUNHXHHURQTDY-UHFFFAOYSA-N
XLogP6.90
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-5-ylmethyl)-3-(3-phenylpropyl)urea
CID 118398454
N-benzyl-2-(1H-indol-6-yl)acetamide
CID 54366810
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-5-yl)propanamide
CID 71840809
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
ethyl N-(1H-indol-5-ylmethyl)carbamate
CID 59248610
2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 166228711
1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea
CID 59088051
3-(1H-indol-5-ylmethylamino)-N-(2-methoxyethyl)propanamide
CID 102911835
N-tert-butyl-2-(1H-indol-5-ylmethylamino)acetamide
CID 102911664
3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid
CID 167936932
N-(1H-indol-5-ylmethyl)-1-phenylpropan-2-amine
CID 102910859
1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea
CID 174457865

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide?
The IUPAC name of N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide (CID 24860948) is N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide.
What is the SMILES notation for N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide?
The canonical SMILES for N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide is O=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCc1ccc2[nH]ccc2c1.
What is the InChIKey of N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide?
The InChIKey is PGUNHXHHURQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2OS/c34-30(33-23-24-16-17-29-25(22-24)18-20-32-29)19-21-35-31(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-18,20,22,32H,19,21,23H2,(H,33,34).
What are the key properties of N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide?
N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide has a molecular weight of 476.65 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-ylmethyl)-3-tritylsulfanylpropanamide is sourced from PubChem (CID 24860948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).