4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole

C28H26N4O3S2 — CID 20932559

IUPAC4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESCOc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc5nsnc45)CC3)c3ccccc32)c1
InChIInChI=1S/C28H26N4O3S2/c1-19-27(23-9-3-4-11-25(23)32(19)18-20-7-5-8-22(17-20)35-2)21-13-15-31(16-14-21)37(33,34)26-12-6-10-24-28(26)30-36-29-24/h3-13,17H,14-16,18H2,1-2H3
InChIKeyRCRPZNKNDNLCLN-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.49
Rot. Bonds6

About 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole

4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 20932559) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
PubChem CID20932559
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESCOc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc5nsnc45)CC3)c3ccccc32)c1
InChIInChI=1S/C28H26N4O3S2/c1-19-27(23-9-3-4-11-25(23)32(19)18-20-7-5-8-22(17-20)35-2)21-13-15-31(16-14-21)37(33,34)26-12-6-10-24-28(26)30-36-29-24/h3-13,17H,14-16,18H2,1-2H3
InChIKeyRCRPZNKNDNLCLN-UHFFFAOYSA-N
XLogP5.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole (CID 20932559) is 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole is COc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc5nsnc45)CC3)c3ccccc32)c1.
What is the InChIKey of 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is RCRPZNKNDNLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-19-27(23-9-3-4-11-25(23)32(19)18-20-7-5-8-22(17-20)35-2)21-13-15-31(16-14-21)37(33,34)26-12-6-10-24-28(26)30-36-29-24/h3-13,17H,14-16,18H2,1-2H3.
What are the key properties of 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 530.68 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 20932559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).