2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde

C23H28N2O3S — CID 3617739

IUPAC2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESO=Cc1c(C23CC4CC(CC(C4)C2)C3)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C23H28N2O3S/c26-14-20-19-10-18(29(27,28)25-5-1-2-6-25)3-4-21(19)24-22(20)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17,24H,1-2,5-9,11-13H2
InChIKeyAYYKEBFTUIRAFN-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.23
Rot. Bonds4

About 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde

2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (PubChem CID 3617739) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
PubChem CID3617739
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
SMILESO=Cc1c(C23CC4CC(CC(C4)C2)C3)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C23H28N2O3S/c26-14-20-19-10-18(29(27,28)25-5-1-2-6-25)3-4-21(19)24-22(20)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17,24H,1-2,5-9,11-13H2
InChIKeyAYYKEBFTUIRAFN-UHFFFAOYSA-N
XLogP4.23
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.23
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

5-(azepan-1-ylsulfonyl)-2-cyclopentyl-1H-indole-3-carbaldehyde
CID 3755055
2-phenyl-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 4683666
2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3842610
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551
5-(azepan-1-ylsulfonyl)-2-(3,4-difluorophenyl)-1H-indole-3-carbaldehyde
CID 3765830
2-(2,4-difluorophenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3807724
2-(2-methoxy-5-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3752137
2-(4-methoxy-3-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3601736
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
CID 11574955
1-(1-adamantyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 4264866
2-(2-methyl-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)ethanamine
CID 4260015
1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine
CID 5032865

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde (CID 3617739) is 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is O=Cc1c(C23CC4CC(CC(C4)C2)C3)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
The InChIKey is AYYKEBFTUIRAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-14-20-19-10-18(29(27,28)25-5-1-2-6-25)3-4-21(19)24-22(20)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17,24H,1-2,5-9,11-13H2.
What are the key properties of 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde?
2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde has a molecular weight of 412.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3617739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).