tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate

C30H33N5O2S — CID 131738074

IUPACtert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C30H33N5O2S/c1-30(2,3)37-29(36)31-16-8-17-35-27(23-14-13-21-9-4-5-10-22(21)19-23)33-34-28(35)38-18-15-24-20-32-26-12-7-6-11-25(24)26/h4-7,9-14,19-20,32H,8,15-18H2,1-3H3,(H,31,36)
InChIKeySRDOYUGSGBEUGE-UHFFFAOYSA-N
MW527.69 g/mol
LogP6.83
Rot. Bonds9

About tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate

tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate (PubChem CID 131738074) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate
PubChem CID131738074
Molecular FormulaC30H33N5O2S
Molecular Weight527.69 g/mol
Exact Mass527.24
IUPAC Nametert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C30H33N5O2S/c1-30(2,3)37-29(36)31-16-8-17-35-27(23-14-13-21-9-4-5-10-22(21)19-23)33-34-28(35)38-18-15-24-20-32-26-12-7-6-11-25(24)26/h4-7,9-14,19-20,32H,8,15-18H2,1-3H3,(H,31,36)
InChIKeySRDOYUGSGBEUGE-UHFFFAOYSA-N
XLogP6.83
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 27956964
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 27956433
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[3-(1H-indol-3-yl)propanoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctyl]carbamate
CID 87971045
N-(1H-indol-3-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110605817
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
CID 70053183
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
tert-butyl N-[1-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropyl]carbamate
CID 71851484
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 9343330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate (CID 131738074) is tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate?
The InChIKey is SRDOYUGSGBEUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-30(2,3)37-29(36)31-16-8-17-35-27(23-14-13-21-9-4-5-10-22(21)19-23)33-34-28(35)38-18-15-24-20-32-26-12-7-6-11-25(24)26/h4-7,9-14,19-20,32H,8,15-18H2,1-3H3,(H,31,36).
What are the key properties of tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate?
tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate has a molecular weight of 527.69 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]propyl]carbamate is sourced from PubChem (CID 131738074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).