7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole

C32H36N4O2S — CID 42609984

IUPAC7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole
SMILESCCc1cccc2c(C(c3ccccc3CS(=O)(=O)N3CCNCC3)c3c[nH]c4c(CC)cccc34)c[nH]c12
InChIInChI=1S/C32H36N4O2S/c1-3-22-10-7-13-26-28(19-34-31(22)26)30(29-20-35-32-23(4-2)11-8-14-27(29)32)25-12-6-5-9-24(25)21-39(37,38)36-17-15-33-16-18-36/h5-14,19-20,30,33-35H,3-4,15-18,21H2,1-2H3
InChIKeyMCPSOVDVVSLHJK-UHFFFAOYSA-N
MW540.73 g/mol
LogP5.69
Rot. Bonds8

About 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole

7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole (PubChem CID 42609984) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole.

Molecular Properties

Compound Name7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole
PubChem CID42609984
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC Name7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole
SMILESCCc1cccc2c(C(c3ccccc3CS(=O)(=O)N3CCNCC3)c3c[nH]c4c(CC)cccc34)c[nH]c12
InChIInChI=1S/C32H36N4O2S/c1-3-22-10-7-13-26-28(19-34-31(22)26)30(29-20-35-32-23(4-2)11-8-14-27(29)32)25-12-6-5-9-24(25)21-39(37,38)36-17-15-33-16-18-36/h5-14,19-20,30,33-35H,3-4,15-18,21H2,1-2H3
InChIKeyMCPSOVDVVSLHJK-UHFFFAOYSA-N
XLogP5.69
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole?
The IUPAC name of 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole (CID 42609984) is 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole.
What is the SMILES notation for 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole?
The canonical SMILES for 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole is CCc1cccc2c(C(c3ccccc3CS(=O)(=O)N3CCNCC3)c3c[nH]c4c(CC)cccc34)c[nH]c12.
What is the InChIKey of 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole?
The InChIKey is MCPSOVDVVSLHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-3-22-10-7-13-26-28(19-34-31(22)26)30(29-20-35-32-23(4-2)11-8-14-27(29)32)25-12-6-5-9-24(25)21-39(37,38)36-17-15-33-16-18-36/h5-14,19-20,30,33-35H,3-4,15-18,21H2,1-2H3.
What are the key properties of 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole?
7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole has a molecular weight of 540.73 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole is sourced from PubChem (CID 42609984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).