2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid

C31H31NO5 — CID 91350885

IUPAC2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Cc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C31H31NO5/c33-30(16-21-3-12-28-29(15-21)37-19-36-28)32-14-13-26-18-25(10-11-27(26)32)24-8-6-23(7-9-24)22-4-1-20(2-5-22)17-31(34)35/h3,6-12,15,18,20,22H,1-2,4-5,13-14,16-17,19H2,(H,34,35)
InChIKeyAHDBSZGDUARMTF-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.96
Rot. Bonds6

About 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 91350885) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID91350885
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Cc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C31H31NO5/c33-30(16-21-3-12-28-29(15-21)37-19-36-28)32-14-13-26-18-25(10-11-27(26)32)24-8-6-23(7-9-24)22-4-1-20(2-5-22)17-31(34)35/h3,6-12,15,18,20,22H,1-2,4-5,13-14,16-17,19H2,(H,34,35)
InChIKeyAHDBSZGDUARMTF-UHFFFAOYSA-N
XLogP5.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[1-[[4-(hydroxymethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
CID 58064394
2-[4-[4-[1-(4,5-dimethyl-3,4-dihydropyridine-6-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
CID 91552794
5-[4-(4-ethylcyclohexyl)phenyl]-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 58064565
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 58857169
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53004989
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
N-(3,5-difluorophenyl)-5-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 58064602
2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064395
5-(4-cyclohexylphenyl)-N-cyclopentyl-2,3-dihydroindole-1-carboxamide
CID 70854159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (CID 91350885) is 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Cc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is AHDBSZGDUARMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c33-30(16-21-3-12-28-29(15-21)37-19-36-28)32-14-13-26-18-25(10-11-27(26)32)24-8-6-23(7-9-24)22-4-1-20(2-5-22)17-31(34)35/h3,6-12,15,18,20,22H,1-2,4-5,13-14,16-17,19H2,(H,34,35).
What are the key properties of 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 497.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 91350885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).