3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide

C24H26N4O2 — CID 45176266

IUPAC3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
SMILESO=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC[C@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H26N4O2/c29-21(26-14-16-11-17-5-6-19(16)24(17)9-10-24)7-8-22-27-28-23(30-22)12-15-13-25-20-4-2-1-3-18(15)20/h1-6,13,16-17,19,25H,7-12,14H2,(H,26,29)/t16-,17-,19-/m1/s1
InChIKeyDZUQKNDNQHUNCX-ZHALLVOQSA-N
MW402.50 g/mol
LogP3.79
Rot. Bonds7

About 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide

3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide (PubChem CID 45176266) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
PubChem CID45176266
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
SMILESO=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC[C@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H26N4O2/c29-21(26-14-16-11-17-5-6-19(16)24(17)9-10-24)7-8-22-27-28-23(30-22)12-15-13-25-20-4-2-1-3-18(15)20/h1-6,13,16-17,19,25H,7-12,14H2,(H,26,29)/t16-,17-,19-/m1/s1
InChIKeyDZUQKNDNQHUNCX-ZHALLVOQSA-N
XLogP3.79
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 51901379
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
The IUPAC name of 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide (CID 45176266) is 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
The canonical SMILES for 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide is O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC[C@H]1C[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
The InChIKey is DZUQKNDNQHUNCX-ZHALLVOQSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-21(26-14-16-11-17-5-6-19(16)24(17)9-10-24)7-8-22-27-28-23(30-22)12-15-13-25-20-4-2-1-3-18(15)20/h1-6,13,16-17,19,25H,7-12,14H2,(H,26,29)/t16-,17-,19-/m1/s1.
What are the key properties of 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide is sourced from PubChem (CID 45176266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).