1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole

C38H44N4O2S — CID 163480743

IUPAC1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESC=Cc1ccc2c(c1)c(C[C@H]1CCCN1C)cn2C(CS(=O)(=O)c1ccccc1)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIInChI=1S/C38H44N4O2S/c1-4-27-14-17-37-35(20-27)30(22-32-11-9-19-41(32)3)25-42(37)38(26-45(43,44)33-12-6-5-7-13-33)28-15-16-36-34(23-28)29(24-39-36)21-31-10-8-18-40(31)2/h4-7,12-17,20,23-25,31-32,38-39H,1,8-11,18-19,21-22,26H2,2-3H3/t31-,32-,38?/m1/s1
InChIKeyCEHJULTYUYQHAE-WUSBBYEKSA-N
MW620.86 g/mol
LogP7.10
Rot. Bonds10

About 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole

1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole (PubChem CID 163480743) has the molecular formula C38H44N4O2S and a molecular weight of 620.86 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
PubChem CID163480743
Molecular FormulaC38H44N4O2S
Molecular Weight620.86 g/mol
Exact Mass620.32
IUPAC Name1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESC=Cc1ccc2c(c1)c(C[C@H]1CCCN1C)cn2C(CS(=O)(=O)c1ccccc1)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIInChI=1S/C38H44N4O2S/c1-4-27-14-17-37-35(20-27)30(22-32-11-9-19-41(32)3)25-42(37)38(26-45(43,44)33-12-6-5-7-13-33)28-15-16-36-34(23-28)29(24-39-36)21-31-10-8-18-40(31)2/h4-7,12-17,20,23-25,31-32,38-39H,1,8-11,18-19,21-22,26H2,2-3H3/t31-,32-,38?/m1/s1
InChIKeyCEHJULTYUYQHAE-WUSBBYEKSA-N
XLogP7.10
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
ethenylsulfonylbenzene;3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 91530661
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;ethene
CID 143897190
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
N-methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-1-prop-2-enylsulfonylmethanamine
CID 174270352
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(Z)-but-2-enedioic acid
CID 46195791
methylamino-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]methanesulfinate
CID 70284129
5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67692093
5-[2-(4-methylphenyl)sulfonylethenyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 67692097
6-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 75084907
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide
CID 67170911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
The IUPAC name of 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole (CID 163480743) is 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
The canonical SMILES for 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole is C=Cc1ccc2c(c1)c(C[C@H]1CCCN1C)cn2C(CS(=O)(=O)c1ccccc1)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
The InChIKey is CEHJULTYUYQHAE-WUSBBYEKSA-N. The full InChI is InChI=1S/C38H44N4O2S/c1-4-27-14-17-37-35(20-27)30(22-32-11-9-19-41(32)3)25-42(37)38(26-45(43,44)33-12-6-5-7-13-33)28-15-16-36-34(23-28)29(24-39-36)21-31-10-8-18-40(31)2/h4-7,12-17,20,23-25,31-32,38-39H,1,8-11,18-19,21-22,26H2,2-3H3/t31-,32-,38?/m1/s1.
What are the key properties of 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole has a molecular weight of 620.86 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole is sourced from PubChem (CID 163480743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).