N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide

C24H28N4O3S — CID 170161725

IUPACN-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
SMILESCOC1CCN(C(CNS(=O)(=O)c2ccc3cc[nH]c3c2)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C24H28N4O3S/c1-27-16-21(20-5-3-4-6-23(20)27)24(28-12-10-18(15-28)31-2)14-26-32(29,30)19-8-7-17-9-11-25-22(17)13-19/h3-9,11,13,16,18,24-26H,10,12,14-15H2,1-2H3
InChIKeyXUYUBJNENSDSTA-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.40
Rot. Bonds7

About N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide

N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide (PubChem CID 170161725) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
PubChem CID170161725
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
SMILESCOC1CCN(C(CNS(=O)(=O)c2ccc3cc[nH]c3c2)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C24H28N4O3S/c1-27-16-21(20-5-3-4-6-23(20)27)24(28-12-10-18(15-28)31-2)14-26-32(29,30)19-8-7-17-9-11-25-22(17)13-19/h3-9,11,13,16,18,24-26H,10,12,14-15H2,1-2H3
InChIKeyXUYUBJNENSDSTA-UHFFFAOYSA-N
XLogP3.40
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide?
The IUPAC name of N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide (CID 170161725) is N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide?
The canonical SMILES for N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide is COC1CCN(C(CNS(=O)(=O)c2ccc3cc[nH]c3c2)c2cn(C)c3ccccc23)C1.
What is the InChIKey of N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide?
The InChIKey is XUYUBJNENSDSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-27-16-21(20-5-3-4-6-23(20)27)24(28-12-10-18(15-28)31-2)14-26-32(29,30)19-8-7-17-9-11-25-22(17)13-19/h3-9,11,13,16,18,24-26H,10,12,14-15H2,1-2H3.
What are the key properties of N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide?
N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide has a molecular weight of 452.58 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 170161725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).