1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone

C28H32N2O4 — CID 18694432

IUPAC1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone
SMILESCN1CCCC1Cc1cn(C(=O)c2ccc3c(c2)OCO3)c2ccc(OC3CCCCC3)cc12
InChIInChI=1S/C28H32N2O4/c1-29-13-5-6-21(29)14-20-17-30(28(31)19-9-12-26-27(15-19)33-18-32-26)25-11-10-23(16-24(20)25)34-22-7-3-2-4-8-22/h9-12,15-17,21-22H,2-8,13-14,18H2,1H3
InChIKeyZKTOCRWVLDEINO-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.41
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone

1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone (PubChem CID 18694432) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone
PubChem CID18694432
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone
SMILESCN1CCCC1Cc1cn(C(=O)c2ccc3c(c2)OCO3)c2ccc(OC3CCCCC3)cc12
InChIInChI=1S/C28H32N2O4/c1-29-13-5-6-21(29)14-20-17-30(28(31)19-9-12-26-27(15-19)33-18-32-26)25-11-10-23(16-24(20)25)34-22-7-3-2-4-8-22/h9-12,15-17,21-22H,2-8,13-14,18H2,1H3
InChIKeyZKTOCRWVLDEINO-UHFFFAOYSA-N
XLogP5.41
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-(4-methoxyphenyl)methanone
CID 54178530
[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-thiophen-2-ylmethanone
CID 18694427
4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628963
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
2-amino-1-[3-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]ethanone
CID 84755733
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
N-[[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 25451717
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
2-[2-(4-cyclohexyloxyphenoxy)ethyl]-1-methylpyrrolidine
CID 54248259
4-(1,3-benzodioxol-5-yloxy)-1-ethylpiperidine
CID 142009570
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone (CID 18694432) is 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone is CN1CCCC1Cc1cn(C(=O)c2ccc3c(c2)OCO3)c2ccc(OC3CCCCC3)cc12.
What is the InChIKey of 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone?
The InChIKey is ZKTOCRWVLDEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-29-13-5-6-21(29)14-20-17-30(28(31)19-9-12-26-27(15-19)33-18-32-26)25-11-10-23(16-24(20)25)34-22-7-3-2-4-8-22/h9-12,15-17,21-22H,2-8,13-14,18H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone?
1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone has a molecular weight of 460.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[5-cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]methanone is sourced from PubChem (CID 18694432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).