tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate

C34H34N2O3S — CID 173158297

IUPACtert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1c(-c2ccccc2)cc2ccc(C(=O)c3ccc(-c4ccccc4)s3)cc21
InChIInChI=1S/C34H34N2O3S/c1-34(2,3)39-33(38)35-20-10-11-21-36-28(24-12-6-4-7-13-24)22-26-16-17-27(23-29(26)36)32(37)31-19-18-30(40-31)25-14-8-5-9-15-25/h4-9,12-19,22-23H,10-11,20-21H2,1-3H3,(H,35,38)
InChIKeyXQSDUHTUFGPFFS-UHFFFAOYSA-N
MW550.72 g/mol
LogP8.57
Rot. Bonds9

About tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate

tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate (PubChem CID 173158297) has the molecular formula C34H34N2O3S and a molecular weight of 550.72 g/mol. Its IUPAC name is tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate
PubChem CID173158297
Molecular FormulaC34H34N2O3S
Molecular Weight550.72 g/mol
Exact Mass550.23
IUPAC Nametert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1c(-c2ccccc2)cc2ccc(C(=O)c3ccc(-c4ccccc4)s3)cc21
InChIInChI=1S/C34H34N2O3S/c1-34(2,3)39-33(38)35-20-10-11-21-36-28(24-12-6-4-7-13-24)22-26-16-17-27(23-29(26)36)32(37)31-19-18-30(40-31)25-14-8-5-9-15-25/h4-9,12-19,22-23H,10-11,20-21H2,1-3H3,(H,35,38)
InChIKeyXQSDUHTUFGPFFS-UHFFFAOYSA-N
XLogP8.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate (CID 173158297) is tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCn1c(-c2ccccc2)cc2ccc(C(=O)c3ccc(-c4ccccc4)s3)cc21.
What is the InChIKey of tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate?
The InChIKey is XQSDUHTUFGPFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3S/c1-34(2,3)39-33(38)35-20-10-11-21-36-28(24-12-6-4-7-13-24)22-26-16-17-27(23-29(26)36)32(37)31-19-18-30(40-31)25-14-8-5-9-15-25/h4-9,12-19,22-23H,10-11,20-21H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate?
tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate has a molecular weight of 550.72 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate is sourced from PubChem (CID 173158297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).