4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

C25H25N5O2 — CID 157066378

IUPAC4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)N=CC5)cc3)n[nH]c2=O)C1
InChIInChI=1S/C25H25N5O2/c31-24(20-6-7-20)29-12-10-16(14-29)15-30-23(27-28-25(30)32)19-4-1-17(2-5-19)21-8-3-18-9-11-26-22(18)13-21/h1-5,8,11,13,16,20H,6-7,9-10,12,14-15H2,(H,28,32)/t16-/m1/s1
InChIKeyABXPDSNCXJJVDL-MRXNPFEDSA-N
MW427.51 g/mol
LogP3.42
Rot. Bonds5

About 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 157066378) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID157066378
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)N=CC5)cc3)n[nH]c2=O)C1
InChIInChI=1S/C25H25N5O2/c31-24(20-6-7-20)29-12-10-16(14-29)15-30-23(27-28-25(30)32)19-4-1-17(2-5-19)21-8-3-18-9-11-26-22(18)13-21/h1-5,8,11,13,16,20H,6-7,9-10,12,14-15H2,(H,28,32)/t16-/m1/s1
InChIKeyABXPDSNCXJJVDL-MRXNPFEDSA-N
XLogP3.42
TPSA83.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 157066378) is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)N=CC5)cc3)n[nH]c2=O)C1.
What is the InChIKey of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ABXPDSNCXJJVDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24(20-6-7-20)29-12-10-16(14-29)15-30-23(27-28-25(30)32)19-4-1-17(2-5-19)21-8-3-18-9-11-26-22(18)13-21/h1-5,8,11,13,16,20H,6-7,9-10,12,14-15H2,(H,28,32)/t16-/m1/s1.
What are the key properties of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 427.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 157066378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).