N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide

C27H35N5O3S — CID 168940909

IUPACN-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCN(C)CC4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C27H35N5O3S/c1-20-6-7-21-17-25(28-24(21)16-20)23-18-22(8-9-26(23)31-10-4-5-11-31)36(34,35)30(3)19-27(33)32-14-12-29(2)13-15-32/h6-9,16-18,28H,4-5,10-15,19H2,1-3H3
InChIKeyOIMRZQIUHZFWGC-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.14
Rot. Bonds6

About N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide

N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 168940909) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID168940909
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCN(C)CC4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C27H35N5O3S/c1-20-6-7-21-17-25(28-24(21)16-20)23-18-22(8-9-26(23)31-10-4-5-11-31)36(34,35)30(3)19-27(33)32-14-12-29(2)13-15-32/h6-9,16-18,28H,4-5,10-15,19H2,1-3H3
InChIKeyOIMRZQIUHZFWGC-UHFFFAOYSA-N
XLogP3.14
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
N-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]-N-methyl-3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940887
N-methyl-2-[methyl-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 168940511
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide
CID 168940550
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223
4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941216
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941222
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid
CID 168941225
1-acetyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 20901824

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide (CID 168940909) is N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide is Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCN(C)CC4)ccc3N3CCCC3)[nH]c2c1.
What is the InChIKey of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is OIMRZQIUHZFWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-20-6-7-21-17-25(28-24(21)16-20)23-18-22(8-9-26(23)31-10-4-5-11-31)36(34,35)30(3)19-27(33)32-14-12-29(2)13-15-32/h6-9,16-18,28H,4-5,10-15,19H2,1-3H3.
What are the key properties of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 509.68 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 168940909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).