5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde

C21H20F2N2O3S — CID 3765830

IUPAC5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H20F2N2O3S/c22-18-7-5-14(11-19(18)23)21-17(13-26)16-12-15(6-8-20(16)24-21)29(27,28)25-9-3-1-2-4-10-25/h5-8,11-13,24H,1-4,9-10H2
InChIKeySKLQKTOZSJSVIU-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.49
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde

5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde (PubChem CID 3765830) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde
PubChem CID3765830
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H20F2N2O3S/c22-18-7-5-14(11-19(18)23)21-17(13-26)16-12-15(6-8-20(16)24-21)29(27,28)25-9-3-1-2-4-10-25/h5-8,11-13,24H,1-4,9-10H2
InChIKeySKLQKTOZSJSVIU-UHFFFAOYSA-N
XLogP4.49
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3842610
2-phenyl-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 4683666
2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3807724
2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3601736
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551
2-(3,4-difluorophenyl)-N,N-diethyl-3-formyl-1H-indole-5-sulfonamide
CID 3827821
5-(azepan-1-ylsulfonyl)-2-cyclopentyl-1H-indole-3-carbaldehyde
CID 3755055
2-(2-methoxy-5-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3752137
2-(3,4-difluorophenyl)-5-ethyl-1H-indole-3-carbaldehyde
CID 3777313
2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3617739
2-(5-chloro-2-methoxyphenyl)-5-morpholin-4-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3803877
5-chloro-2-(3,4-dichlorophenyl)-1H-indole-3-carbaldehyde
CID 4209000

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde (CID 3765830) is 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde is O=Cc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde?
The InChIKey is SKLQKTOZSJSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c22-18-7-5-14(11-19(18)23)21-17(13-26)16-12-15(6-8-20(16)24-21)29(27,28)25-9-3-1-2-4-10-25/h5-8,11-13,24H,1-4,9-10H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde?
5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde has a molecular weight of 418.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3765830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).