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

C38H44N4O2S — CID 142148087

IUPAC5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole
SMILESCC(c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1)n1cc(C[C@H]2CCCN2C)c2cc(/C=C\S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C38H44N4O2S/c1-27(29-14-15-37-35(24-29)30(25-39-37)22-32-9-7-18-40(32)2)42-26-31(23-33-10-8-19-41(33)3)36-21-28(13-16-38(36)42)17-20-45(43,44)34-11-5-4-6-12-34/h4-6,11-17,20-21,24-27,32-33,39H,7-10,18-19,22-23H2,1-3H3/b20-17-/t27?,32-,33-/m1/s1
InChIKeyYFYHYKFZQHMWAW-NYYCRHCSSA-N
MW620.86 g/mol
LogP7.45
Rot. Bonds9

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

5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole (PubChem CID 142148087) has the molecular formula C38H44N4O2S and a molecular weight of 620.86 g/mol. Its IUPAC name is 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole.

Molecular Properties

Compound Name5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole
PubChem CID142148087
Molecular FormulaC38H44N4O2S
Molecular Weight620.86 g/mol
Exact Mass620.32
IUPAC Name5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole
SMILESCC(c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1)n1cc(C[C@H]2CCCN2C)c2cc(/C=C\S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C38H44N4O2S/c1-27(29-14-15-37-35(24-29)30(25-39-37)22-32-9-7-18-40(32)2)42-26-31(23-33-10-8-19-41(33)3)36-21-28(13-16-38(36)42)17-20-45(43,44)34-11-5-4-6-12-34/h4-6,11-17,20-21,24-27,32-33,39H,7-10,18-19,22-23H2,1-3H3/b20-17-/t27?,32-,33-/m1/s1
InChIKeyYFYHYKFZQHMWAW-NYYCRHCSSA-N
XLogP7.45
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole?
The IUPAC name of 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole (CID 142148087) is 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole.
What is the SMILES notation for 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole?
The canonical SMILES for 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole is CC(c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1)n1cc(C[C@H]2CCCN2C)c2cc(/C=C\S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole?
The InChIKey is YFYHYKFZQHMWAW-NYYCRHCSSA-N. The full InChI is InChI=1S/C38H44N4O2S/c1-27(29-14-15-37-35(24-29)30(25-39-37)22-32-9-7-18-40(32)2)42-26-31(23-33-10-8-19-41(33)3)36-21-28(13-16-38(36)42)17-20-45(43,44)34-11-5-4-6-12-34/h4-6,11-17,20-21,24-27,32-33,39H,7-10,18-19,22-23H2,1-3H3/b20-17-/t27?,32-,33-/m1/s1.
What are the key properties of 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole?
5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole has a molecular weight of 620.86 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1-[1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]indole is sourced from PubChem (CID 142148087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).