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

C33H35N3O5 — CID 56848074

IUPAC4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-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(OCc3ccccc3)cccc21
InChIInChI=1S/C33H35N3O5/c1-23(2)35-20-26(30-28(35)9-6-10-29(30)40-21-24-7-4-3-5-8-24)19-34-17-15-33(16-18-34)22-36(32(39)41-33)27-13-11-25(12-14-27)31(37)38/h3-14,20,23H,15-19,21-22H2,1-2H3,(H,37,38)
InChIKeyRJFHHYBCYOZZMB-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.49
Rot. Bonds8

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

4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848074) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848074
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-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(OCc3ccccc3)cccc21
InChIInChI=1S/C33H35N3O5/c1-23(2)35-20-26(30-28(35)9-6-10-29(30)40-21-24-7-4-3-5-8-24)19-34-17-15-33(16-18-34)22-36(32(39)41-33)27-13-11-25(12-14-27)31(37)38/h3-14,20,23H,15-19,21-22H2,1-2H3,(H,37,38)
InChIKeyRJFHHYBCYOZZMB-UHFFFAOYSA-N
XLogP6.49
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848074) is 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-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(OCc3ccccc3)cccc21.
What is the InChIKey of 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is RJFHHYBCYOZZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-23(2)35-20-26(30-28(35)9-6-10-29(30)40-21-24-7-4-3-5-8-24)19-34-17-15-33(16-18-34)22-36(32(39)41-33)27-13-11-25(12-14-27)31(37)38/h3-14,20,23H,15-19,21-22H2,1-2H3,(H,37,38).
What are the key properties of 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 553.66 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).