3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C29H31N5O2 — CID 144586671

IUPAC3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(C1CC1)N1CCN(CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIInChI=1S/C29H31N5O2/c35-27(22-7-8-22)33-16-15-32(18-33)19-34-26(31-29(28(34)36)12-1-2-13-29)21-5-3-20(4-6-21)23-9-10-25-24(17-23)11-14-30-25/h3-6,9-11,14,17,22,30H,1-2,7-8,12-13,15-16,18-19H2
InChIKeyWSKJVRJQBNVTFZ-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.21
Rot. Bonds5

About 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one

3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 144586671) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID144586671
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(C1CC1)N1CCN(CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIInChI=1S/C29H31N5O2/c35-27(22-7-8-22)33-16-15-32(18-33)19-34-26(31-29(28(34)36)12-1-2-13-29)21-5-3-20(4-6-21)23-9-10-25-24(17-23)11-14-30-25/h3-6,9-11,14,17,22,30H,1-2,7-8,12-13,15-16,18-19H2
InChIKeyWSKJVRJQBNVTFZ-UHFFFAOYSA-N
XLogP4.21
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 144586671) is 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one is O=C(C1CC1)N1CCN(CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4[nH]ccc4c3)cc2)C1.
What is the InChIKey of 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is WSKJVRJQBNVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c35-27(22-7-8-22)33-16-15-32(18-33)19-34-26(31-29(28(34)36)12-1-2-13-29)21-5-3-20(4-6-21)23-9-10-25-24(17-23)11-14-30-25/h3-6,9-11,14,17,22,30H,1-2,7-8,12-13,15-16,18-19H2.
What are the key properties of 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 481.60 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 144586671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).