1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole

C30H38N2O3S — CID 23288161

IUPAC1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccc(OC4CCCCC4)cc23)CC1
InChIInChI=1S/C30H38N2O3S/c1-30(2,3)23-10-13-26(14-11-23)36(33,34)32-21-28(22-16-18-31(4)19-17-22)27-20-25(12-15-29(27)32)35-24-8-6-5-7-9-24/h10-16,20-21,24H,5-9,17-19H2,1-4H3
InChIKeyYWSVTPLQEHIADB-UHFFFAOYSA-N
MW506.71 g/mol
LogP6.61
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole

1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole (PubChem CID 23288161) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
PubChem CID23288161
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccc(OC4CCCCC4)cc23)CC1
InChIInChI=1S/C30H38N2O3S/c1-30(2,3)23-10-13-26(14-11-23)36(33,34)32-21-28(22-16-18-31(4)19-17-22)27-20-25(12-15-29(27)32)35-24-8-6-5-7-9-24/h10-16,20-21,24H,5-9,17-19H2,1-4H3
InChIKeyYWSVTPLQEHIADB-UHFFFAOYSA-N
XLogP6.61
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole (CID 23288161) is 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole is CN1CC=C(c2cn(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccc(OC4CCCCC4)cc23)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The InChIKey is YWSVTPLQEHIADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3S/c1-30(2,3)23-10-13-26(14-11-23)36(33,34)32-21-28(22-16-18-31(4)19-17-22)27-20-25(12-15-29(27)32)35-24-8-6-5-7-9-24/h10-16,20-21,24H,5-9,17-19H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole?
1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole has a molecular weight of 506.71 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-5-cyclohexyloxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole is sourced from PubChem (CID 23288161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).