1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid

C24H25N3O6 — CID 171338931

IUPAC1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid
SMILESC[C@@H]1[C@H](C)N(C(=O)c2cc3ccccc3[nH]2)CCN1C(=O)c1ccc2c(c1)OCO2.O=CO
InChIInChI=1S/C23H23N3O4.CH2O2/c1-14-15(2)26(23(28)19-11-16-5-3-4-6-18(16)24-19)10-9-25(14)22(27)17-7-8-20-21(12-17)30-13-29-20;2-1-3/h3-8,11-12,14-15,24H,9-10,13H2,1-2H3;1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeyHTDJNCJNNHWHMS-LIOBNPLQSA-N
MW451.48 g/mol
LogP2.97
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid

1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid (PubChem CID 171338931) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid
PubChem CID171338931
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid
SMILESC[C@@H]1[C@H](C)N(C(=O)c2cc3ccccc3[nH]2)CCN1C(=O)c1ccc2c(c1)OCO2.O=CO
InChIInChI=1S/C23H23N3O4.CH2O2/c1-14-15(2)26(23(28)19-11-16-5-3-4-6-18(16)24-19)10-9-25(14)22(27)17-7-8-20-21(12-17)30-13-29-20;2-1-3/h3-8,11-12,14-15,24H,9-10,13H2,1-2H3;1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeyHTDJNCJNNHWHMS-LIOBNPLQSA-N
XLogP2.97
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951
4-(1,3-benzodioxole-5-carbonyl)-3-methyl-1-phenylpiperazin-2-one
CID 24716700
2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
CID 155255124
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-indole-2-carboxamide
CID 26444163
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 92879859
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone
CID 75950248
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
4-(1,3-benzodioxole-5-carbonyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
CID 46036244
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 90014378

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid?
The IUPAC name of 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid (CID 171338931) is 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid is C[C@@H]1[C@H](C)N(C(=O)c2cc3ccccc3[nH]2)CCN1C(=O)c1ccc2c(c1)OCO2.O=CO.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid?
The InChIKey is HTDJNCJNNHWHMS-LIOBNPLQSA-N. The full InChI is InChI=1S/C23H23N3O4.CH2O2/c1-14-15(2)26(23(28)19-11-16-5-3-4-6-18(16)24-19)10-9-25(14)22(27)17-7-8-20-21(12-17)30-13-29-20;2-1-3/h3-8,11-12,14-15,24H,9-10,13H2,1-2H3;1H,(H,2,3)/t14-,15+;/m1./s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid?
1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid has a molecular weight of 451.48 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid is sourced from PubChem (CID 171338931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).