N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide

C25H30N2O4S — CID 91200247

IUPACN-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide
SMILESCCC(CC)(C1=COC=C(CC2=CC=CCC2)O1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C25H30N2O4S/c1-4-25(5-2,23-17-30-16-19(31-23)14-18-10-7-6-8-11-18)21-15-26-24-20(21)12-9-13-22(24)27-32(3,28)29/h6-7,9-10,12-13,15-17,26-27H,4-5,8,11,14H2,1-3H3
InChIKeyVQXKUGMIDBQQRU-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.99
Rot. Bonds8

About N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide

N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide (PubChem CID 91200247) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide
PubChem CID91200247
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide
SMILESCCC(CC)(C1=COC=C(CC2=CC=CCC2)O1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C25H30N2O4S/c1-4-25(5-2,23-17-30-16-19(31-23)14-18-10-7-6-8-11-18)21-15-26-24-20(21)12-9-13-22(24)27-32(3,28)29/h6-7,9-10,12-13,15-17,26-27H,4-5,8,11,14H2,1-3H3
InChIKeyVQXKUGMIDBQQRU-UHFFFAOYSA-N
XLogP5.99
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide (CID 91200247) is N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide is CCC(CC)(C1=COC=C(CC2=CC=CCC2)O1)c1c[nH]c2c(NS(C)(=O)=O)cccc12.
What is the InChIKey of N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
The InChIKey is VQXKUGMIDBQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-4-25(5-2,23-17-30-16-19(31-23)14-18-10-7-6-8-11-18)21-15-26-24-20(21)12-9-13-22(24)27-32(3,28)29/h6-7,9-10,12-13,15-17,26-27H,4-5,8,11,14H2,1-3H3.
What are the key properties of N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide has a molecular weight of 454.59 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]pentan-3-yl]-1H-indol-7-yl]methanesulfonamide is sourced from PubChem (CID 91200247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).