3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile

C28H30N2OS — CID 163968729

IUPAC3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile
SMILESCC(C)(C)S(OCCCc1c[nH]c2ccc(C#N)cc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2OS/c1-28(2,3)32(24-12-6-4-7-13-24,25-14-8-5-9-15-25)31-18-10-11-23-21-30-27-17-16-22(20-29)19-26(23)27/h4-9,12-17,19,21,30H,10-11,18H2,1-3H3
InChIKeySOCQHCBQNQTCOO-UHFFFAOYSA-N
MW442.63 g/mol
LogP7.63
Rot. Bonds7

About 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile

3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile (PubChem CID 163968729) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile
PubChem CID163968729
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC Name3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile
SMILESCC(C)(C)S(OCCCc1c[nH]c2ccc(C#N)cc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2OS/c1-28(2,3)32(24-12-6-4-7-13-24,25-14-8-5-9-15-25)31-18-10-11-23-21-30-27-17-16-22(20-29)19-26(23)27/h4-9,12-17,19,21,30H,10-11,18H2,1-3H3
InChIKeySOCQHCBQNQTCOO-UHFFFAOYSA-N
XLogP7.63
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
3-[2-(azetidin-1-yl)ethyl]-1H-indole-5-carbonitrile
CID 170277645
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)-N-phenylacetamide
CID 175406057
3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile
CID 68841353
3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile
CID 10313828
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene
CID 143239468
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310

Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile (CID 163968729) is 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile is CC(C)(C)S(OCCCc1c[nH]c2ccc(C#N)cc12)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile?
The InChIKey is SOCQHCBQNQTCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-28(2,3)32(24-12-6-4-7-13-24,25-14-8-5-9-15-25)31-18-10-11-23-21-30-27-17-16-22(20-29)19-26(23)27/h4-9,12-17,19,21,30H,10-11,18H2,1-3H3.
What are the key properties of 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile?
3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile has a molecular weight of 442.63 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163968729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).