N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide

C28H29N3O2S — CID 42609985

IUPACN-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide
SMILESCCc1cccc2c(C(c3ccccc3NS(C)(=O)=O)c3c[nH]c4c(CC)cccc34)c[nH]c12
InChIInChI=1S/C28H29N3O2S/c1-4-18-10-8-13-20-23(16-29-27(18)20)26(22-12-6-7-15-25(22)31-34(3,32)33)24-17-30-28-19(5-2)11-9-14-21(24)28/h6-17,26,29-31H,4-5H2,1-3H3
InChIKeyAMPLCXGVIRFLRE-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.33
Rot. Bonds7

About N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide

N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide (PubChem CID 42609985) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide
PubChem CID42609985
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide
SMILESCCc1cccc2c(C(c3ccccc3NS(C)(=O)=O)c3c[nH]c4c(CC)cccc34)c[nH]c12
InChIInChI=1S/C28H29N3O2S/c1-4-18-10-8-13-20-23(16-29-27(18)20)26(22-12-6-7-15-25(22)31-34(3,32)33)24-17-30-28-19(5-2)11-9-14-21(24)28/h6-17,26,29-31H,4-5H2,1-3H3
InChIKeyAMPLCXGVIRFLRE-UHFFFAOYSA-N
XLogP6.33
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide (CID 42609985) is N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide is CCc1cccc2c(C(c3ccccc3NS(C)(=O)=O)c3c[nH]c4c(CC)cccc34)c[nH]c12.
What is the InChIKey of N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is AMPLCXGVIRFLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-4-18-10-8-13-20-23(16-29-27(18)20)26(22-12-6-7-15-25(22)31-34(3,32)33)24-17-30-28-19(5-2)11-9-14-21(24)28/h6-17,26,29-31H,4-5H2,1-3H3.
What are the key properties of N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide?
N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 471.63 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 42609985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).