2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H41NO4 — CID 177378691

IUPAC2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(C(=O)NCC(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1
InChIInChI=1S/C27H41NO4/c1-16(2)15-28-24(29)20-14-18(4)21(23(25(30)31)32-26(5,6)7)22-19(20)10-13-27(22)11-8-17(3)9-12-27/h14,16-17,23H,8-13,15H2,1-7H3,(H,28,29)(H,30,31)
InChIKeyDNGHZSVTROHRFC-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.72
Rot. Bonds6

About 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 177378691) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID177378691
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(C(=O)NCC(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1
InChIInChI=1S/C27H41NO4/c1-16(2)15-28-24(29)20-14-18(4)21(23(25(30)31)32-26(5,6)7)22-19(20)10-13-27(22)11-8-17(3)9-12-27/h14,16-17,23H,8-13,15H2,1-7H3,(H,28,29)(H,30,31)
InChIKeyDNGHZSVTROHRFC-UHFFFAOYSA-N
XLogP5.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 177378691) is 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(C(=O)NCC(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)C1(CC2)CCC(C)CC1.
What is the InChIKey of 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DNGHZSVTROHRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-16(2)15-28-24(29)20-14-18(4)21(23(25(30)31)32-26(5,6)7)22-19(20)10-13-27(22)11-8-17(3)9-12-27/h14,16-17,23H,8-13,15H2,1-7H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 443.63 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4',5-dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 177378691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).