(2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium

C23H24N3O2S+ — CID 158985029

IUPAC(2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium
SMILESCC(C)S(=O)(=O)[N+]#C[C@H]1Cc2ccc(-c3cccc(Cn4ccnc4)c3)cc2C1
InChIInChI=1S/C23H24N3O2S/c1-17(2)29(27,28)25-14-19-11-21-6-7-22(13-23(21)12-19)20-5-3-4-18(10-20)15-26-9-8-24-16-26/h3-10,13,16-17,19H,11-12,15H2,1-2H3/q+1/t19-/m0/s1
InChIKeyGMMQNFJHABQYOM-IBGZPJMESA-N
MW406.53 g/mol
LogP4.38
Rot. Bonds4

About (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium

(2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium (PubChem CID 158985029) has the molecular formula C23H24N3O2S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium.

Molecular Properties

Compound Name(2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium
PubChem CID158985029
Molecular FormulaC23H24N3O2S+
Molecular Weight406.53 g/mol
Exact Mass406.16
IUPAC Name(2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium
SMILESCC(C)S(=O)(=O)[N+]#C[C@H]1Cc2ccc(-c3cccc(Cn4ccnc4)c3)cc2C1
InChIInChI=1S/C23H24N3O2S/c1-17(2)29(27,28)25-14-19-11-21-6-7-22(13-23(21)12-19)20-5-3-4-18(10-20)15-26-9-8-24-16-26/h3-10,13,16-17,19H,11-12,15H2,1-2H3/q+1/t19-/m0/s1
InChIKeyGMMQNFJHABQYOM-IBGZPJMESA-N
XLogP4.38
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 167843552
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CID 166622132
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 55905053
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CID 43696854
3-(imidazol-1-ylmethyl)benzoate
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(1S)-1-[3-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]phenyl]ethanol
CID 136589475
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
N-[3-(imidazol-1-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
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CID 167746306
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CID 43737809

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium?
The IUPAC name of (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium (CID 158985029) is (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium.
What is the SMILES notation for (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium?
The canonical SMILES for (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium is CC(C)S(=O)(=O)[N+]#C[C@H]1Cc2ccc(-c3cccc(Cn4ccnc4)c3)cc2C1.
What is the InChIKey of (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium?
The InChIKey is GMMQNFJHABQYOM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N3O2S/c1-17(2)29(27,28)25-14-19-11-21-6-7-22(13-23(21)12-19)20-5-3-4-18(10-20)15-26-9-8-24-16-26/h3-10,13,16-17,19H,11-12,15H2,1-2H3/q+1/t19-/m0/s1.
What are the key properties of (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium?
(2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium has a molecular weight of 406.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[3-(imidazol-1-ylmethyl)phenyl]-N-propan-2-ylsulfonyl-2,3-dihydro-1H-indene-2-carbonitrilium is sourced from PubChem (CID 158985029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).