N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine

C21H26N2O3S — CID 19417811

IUPACN-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine
SMILESCNCCCOc1ccc(S(=O)(=O)c2[nH]c3ccccc3c2C(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15(2)20-18-7-4-5-8-19(18)23-21(20)27(24,25)17-11-9-16(10-12-17)26-14-6-13-22-3/h4-5,7-12,15,22-23H,6,13-14H2,1-3H3
InChIKeyYZNYVHYKSUUPIK-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.11
Rot. Bonds8

About N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine

N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine (PubChem CID 19417811) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine
PubChem CID19417811
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine
SMILESCNCCCOc1ccc(S(=O)(=O)c2[nH]c3ccccc3c2C(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15(2)20-18-7-4-5-8-19(18)23-21(20)27(24,25)17-11-9-16(10-12-17)26-14-6-13-22-3/h4-5,7-12,15,22-23H,6,13-14H2,1-3H3
InChIKeyYZNYVHYKSUUPIK-UHFFFAOYSA-N
XLogP4.11
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine?
The IUPAC name of N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine (CID 19417811) is N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine is CNCCCOc1ccc(S(=O)(=O)c2[nH]c3ccccc3c2C(C)C)cc1.
What is the InChIKey of N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine?
The InChIKey is YZNYVHYKSUUPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(2)20-18-7-4-5-8-19(18)23-21(20)27(24,25)17-11-9-16(10-12-17)26-14-6-13-22-3/h4-5,7-12,15,22-23H,6,13-14H2,1-3H3.
What are the key properties of N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine?
N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine has a molecular weight of 386.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 19417811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).