2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole

C23H28N2O5S2 — CID 69130162

IUPAC2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
SMILESCS(=O)(=O)c1ccc2c(c1)cc(S(C)(=O)=O)n2-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H28N2O5S2/c1-31(26,27)21-10-11-22-18(16-21)17-23(32(2,28)29)25(22)19-6-8-20(9-7-19)30-15-5-14-24-12-3-4-13-24/h6-11,16-17H,3-5,12-15H2,1-2H3
InChIKeyHMWJBVJFZDQNGM-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.30
Rot. Bonds8

About 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole

2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole (PubChem CID 69130162) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole.

Molecular Properties

Compound Name2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
PubChem CID69130162
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
SMILESCS(=O)(=O)c1ccc2c(c1)cc(S(C)(=O)=O)n2-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H28N2O5S2/c1-31(26,27)21-10-11-22-18(16-21)17-23(32(2,28)29)25(22)19-6-8-20(9-7-19)30-15-5-14-24-12-3-4-13-24/h6-11,16-17H,3-5,12-15H2,1-2H3
InChIKeyHMWJBVJFZDQNGM-UHFFFAOYSA-N
XLogP3.30
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553
2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole
CID 143447161
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
CID 86718873
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
2-cyclopropyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16660199
1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 59840184
N-[2-methyl-4-oxo-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]methanesulfonamide
CID 11547318
7-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11596368
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole?
The IUPAC name of 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole (CID 69130162) is 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole.
What is the SMILES notation for 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole?
The canonical SMILES for 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole is CS(=O)(=O)c1ccc2c(c1)cc(S(C)(=O)=O)n2-c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole?
The InChIKey is HMWJBVJFZDQNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-31(26,27)21-10-11-22-18(16-21)17-23(32(2,28)29)25(22)19-6-8-20(9-7-19)30-15-5-14-24-12-3-4-13-24/h6-11,16-17H,3-5,12-15H2,1-2H3.
What are the key properties of 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole?
2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole has a molecular weight of 476.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole is sourced from PubChem (CID 69130162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).