4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H33N3O4 — CID 66766052

IUPAC4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(C3CC3)cccc21
InChIInChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)
InChIKeyJCVUXKREYYXKDC-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.79
Rot. Bonds6

About 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66766052) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66766052
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(C3CC3)cccc21
InChIInChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)
InChIKeyJCVUXKREYYXKDC-UHFFFAOYSA-N
XLogP5.79
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66766052) is 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(C3CC3)cccc21.
What is the InChIKey of 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is JCVUXKREYYXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34).
What are the key properties of 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66766052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).