2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine

C30H41N5O2S — CID 162623876

IUPAC2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c[nH]c2ccc(Cn3cc(CCN(C)C)c4cc(CS(=O)(=O)N5CCCC5)ccc43)cc12
InChIInChI=1S/C30H41N5O2S/c1-32(2)15-11-25-19-31-29-9-7-23(17-27(25)29)20-34-21-26(12-16-33(3)4)28-18-24(8-10-30(28)34)22-38(36,37)35-13-5-6-14-35/h7-10,17-19,21,31H,5-6,11-16,20,22H2,1-4H3
InChIKeyJEZRSDSASQZCMN-UHFFFAOYSA-N
MW535.76 g/mol
LogP4.30
Rot. Bonds11

About 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine

2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine (PubChem CID 162623876) has the molecular formula C30H41N5O2S and a molecular weight of 535.76 g/mol. Its IUPAC name is 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
PubChem CID162623876
Molecular FormulaC30H41N5O2S
Molecular Weight535.76 g/mol
Exact Mass535.30
IUPAC Name2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c[nH]c2ccc(Cn3cc(CCN(C)C)c4cc(CS(=O)(=O)N5CCCC5)ccc43)cc12
InChIInChI=1S/C30H41N5O2S/c1-32(2)15-11-25-19-31-29-9-7-23(17-27(25)29)20-34-21-26(12-16-33(3)4)28-18-24(8-10-30(28)34)22-38(36,37)35-13-5-6-14-35/h7-10,17-19,21,31H,5-6,11-16,20,22H2,1-4H3
InChIKeyJEZRSDSASQZCMN-UHFFFAOYSA-N
XLogP4.30
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
CID 67157590
2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 59825321
2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine
CID 71510938
3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
CID 19417475
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]methylsulfonyl]pyrrolidin-2-ol
CID 58600323
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
CID 139060330
4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87259431
2-[5-[(5-chloronaphthalen-2-yl)sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 160688645
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine (CID 162623876) is 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1c[nH]c2ccc(Cn3cc(CCN(C)C)c4cc(CS(=O)(=O)N5CCCC5)ccc43)cc12.
What is the InChIKey of 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is JEZRSDSASQZCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2S/c1-32(2)15-11-25-19-31-29-9-7-23(17-27(25)29)20-34-21-26(12-16-33(3)4)28-18-24(8-10-30(28)34)22-38(36,37)35-13-5-6-14-35/h7-10,17-19,21,31H,5-6,11-16,20,22H2,1-4H3.
What are the key properties of 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine?
2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 535.76 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 162623876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).