1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide

C22H25N3O2 — CID 135098674

IUPAC1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide
SMILESCc1c(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)n(C)c2c(C)cccc12
InChIInChI=1S/C22H25N3O2/c1-14-5-4-6-18-15(2)21(25(3)20(14)18)22(26)24-19-13-27-12-17(19)11-16-7-9-23-10-8-16/h4-10,17,19H,11-13H2,1-3H3,(H,24,26)/t17-,19+/m1/s1
InChIKeyBMFCODYDAUAOFD-MJGOQNOKSA-N
MW363.46 g/mol
LogP3.18
Rot. Bonds4

About 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide

1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide (PubChem CID 135098674) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide.

Molecular Properties

Compound Name1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide
PubChem CID135098674
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide
SMILESCc1c(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)n(C)c2c(C)cccc12
InChIInChI=1S/C22H25N3O2/c1-14-5-4-6-18-15(2)21(25(3)20(14)18)22(26)24-19-13-27-12-17(19)11-16-7-9-23-10-8-16/h4-10,17,19H,11-13H2,1-3H3,(H,24,26)/t17-,19+/m1/s1
InChIKeyBMFCODYDAUAOFD-MJGOQNOKSA-N
XLogP3.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135106892
3-methylsulfonyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134708693
3-methoxy-2-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134696817
3,5-dimethoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134695838
4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide
CID 135111451
1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide
CID 162637258
4-piperidin-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096933
2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide
CID 134713583
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 135100774
N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 135103473
2-(3-methylphenoxy)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134699611
4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096323

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide?
The IUPAC name of 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide (CID 135098674) is 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide.
What is the SMILES notation for 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide?
The canonical SMILES for 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide is Cc1c(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)n(C)c2c(C)cccc12.
What is the InChIKey of 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide?
The InChIKey is BMFCODYDAUAOFD-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-5-4-6-18-15(2)21(25(3)20(14)18)22(26)24-19-13-27-12-17(19)11-16-7-9-23-10-8-16/h4-10,17,19H,11-13H2,1-3H3,(H,24,26)/t17-,19+/m1/s1.
What are the key properties of 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide?
1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]indole-2-carboxamide is sourced from PubChem (CID 135098674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).