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

C26H28N4O3S — CID 20932551

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCOc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3ccccc32)cc1
InChIInChI=1S/C26H28N4O3S/c1-19-26(21-12-14-29(15-13-21)34(31,32)25-17-28(2)18-27-25)23-6-4-5-7-24(23)30(19)16-20-8-10-22(33-3)11-9-20/h4-12,17-18H,13-16H2,1-3H3
InChIKeyVCEMYZCCZMRDQV-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.22
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 20932551) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID20932551
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCOc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3ccccc32)cc1
InChIInChI=1S/C26H28N4O3S/c1-19-26(21-12-14-29(15-13-21)34(31,32)25-17-28(2)18-27-25)23-6-4-5-7-24(23)30(19)16-20-8-10-22(33-3)11-9-20/h4-12,17-18H,13-16H2,1-3H3
InChIKeyVCEMYZCCZMRDQV-UHFFFAOYSA-N
XLogP4.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 20932551) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is COc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is VCEMYZCCZMRDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-19-26(21-12-14-29(15-13-21)34(31,32)25-17-28(2)18-27-25)23-6-4-5-7-24(23)30(19)16-20-8-10-22(33-3)11-9-20/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 476.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 20932551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).