acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole

C56H72N4O4S2 — CID 159723576

IUPACacetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole
SMILESCC(=O)O.CC(C)COc1ccc(Sc2ccc3[nH]cc(C4=CCN(C(C)(C)C)CC4)c3c2)cc1.CCCCN1CC=C(c2c[nH]c3ccc(Sc4cccc(OC(C)CC)c4)cc23)CC1
InChIInChI=1S/2C27H34N2OS.C2H4O2/c1-19(2)18-30-21-6-8-22(9-7-21)31-23-10-11-26-24(16-23)25(17-28-26)20-12-14-29(15-13-20)27(3,4)5;1-4-6-14-29-15-12-21(13-16-29)26-19-28-27-11-10-24(18-25(26)27)31-23-9-7-8-22(17-23)30-20(3)5-2;1-2(3)4/h6-12,16-17,19,28H,13-15,18H2,1-5H3;7-12,17-20,28H,4-6,13-16H2,1-3H3;1H3,(H,3,4)
InChIKeyLZVVAGVSPGTVQH-UHFFFAOYSA-N
MW929.35 g/mol
LogP14.72
Rot. Bonds15

About acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole

acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole (PubChem CID 159723576) has the molecular formula C56H72N4O4S2 and a molecular weight of 929.35 g/mol. Its IUPAC name is acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole.

Molecular Properties

Compound Nameacetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole
PubChem CID159723576
Molecular FormulaC56H72N4O4S2
Molecular Weight929.35 g/mol
Exact Mass928.50
IUPAC Nameacetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole
SMILESCC(=O)O.CC(C)COc1ccc(Sc2ccc3[nH]cc(C4=CCN(C(C)(C)C)CC4)c3c2)cc1.CCCCN1CC=C(c2c[nH]c3ccc(Sc4cccc(OC(C)CC)c4)cc23)CC1
InChIInChI=1S/2C27H34N2OS.C2H4O2/c1-19(2)18-30-21-6-8-22(9-7-21)31-23-10-11-26-24(16-23)25(17-28-26)20-12-14-29(15-13-20)27(3,4)5;1-4-6-14-29-15-12-21(13-16-29)26-19-28-27-11-10-24(18-25(26)27)31-23-9-7-8-22(17-23)30-20(3)5-2;1-2(3)4/h6-12,16-17,19,28H,13-15,18H2,1-5H3;7-12,17-20,28H,4-6,13-16H2,1-3H3;1H3,(H,3,4)
InChIKeyLZVVAGVSPGTVQH-UHFFFAOYSA-N
XLogP14.72
TPSA93.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.35
LogP ≤ 514.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 19710019
N-[3-(1-pentan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]benzamide;N-[3-(1-pentyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]benzamide
CID 158913056
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
6-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3055742
5-propan-2-yloxy-3-[1-[2-(1H-pyrazol-4-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrochloride
CID 67759105
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059
but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
CID 67712986
(3-bromophenyl)-[3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;(2-bromophenyl)-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;hydrobromide
CID 162070748
3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
CID 21469442
5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 10137867
5-methoxy-3-[1-[(1-propyltetrazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71940510
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole?
The IUPAC name of acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole (CID 159723576) is acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole.
What is the SMILES notation for acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole?
The canonical SMILES for acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole is CC(=O)O.CC(C)COc1ccc(Sc2ccc3[nH]cc(C4=CCN(C(C)(C)C)CC4)c3c2)cc1.CCCCN1CC=C(c2c[nH]c3ccc(Sc4cccc(OC(C)CC)c4)cc23)CC1.
What is the InChIKey of acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole?
The InChIKey is LZVVAGVSPGTVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34N2OS.C2H4O2/c1-19(2)18-30-21-6-8-22(9-7-21)31-23-10-11-26-24(16-23)25(17-28-26)20-12-14-29(15-13-20)27(3,4)5;1-4-6-14-29-15-12-21(13-16-29)26-19-28-27-11-10-24(18-25(26)27)31-23-9-7-8-22(17-23)30-20(3)5-2;1-2(3)4/h6-12,16-17,19,28H,13-15,18H2,1-5H3;7-12,17-20,28H,4-6,13-16H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole?
acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole has a molecular weight of 929.35 g/mol, XLogP of 14.72, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole is sourced from PubChem (CID 159723576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).