N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide

C30H28N6O — CID 89007667

IUPACN-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
SMILESO=CN[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C30H28N6O/c37-20-33-28(16-23-18-32-27-13-7-5-11-25(23)27)30-35-34-29(36(30)19-21-8-2-1-3-9-21)15-14-22-17-31-26-12-6-4-10-24(22)26/h1-13,17-18,20,28,31-32H,14-16,19H2,(H,33,37)/t28-/m1/s1
InChIKeyVFBQHOBLBKHZOW-MUUNZHRXSA-N
MW488.60 g/mol
LogP5.10
Rot. Bonds10

About N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide

N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide (PubChem CID 89007667) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
PubChem CID89007667
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC NameN-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
SMILESO=CN[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C30H28N6O/c37-20-33-28(16-23-18-32-27-13-7-5-11-25(23)27)30-35-34-29(36(30)19-21-8-2-1-3-9-21)15-14-22-17-31-26-12-6-4-10-24(22)26/h1-13,17-18,20,28,31-32H,14-16,19H2,(H,33,37)/t28-/m1/s1
InChIKeyVFBQHOBLBKHZOW-MUUNZHRXSA-N
XLogP5.10
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
CID 89007657
(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 68742460
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944
1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 135350296
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide
CID 68735925
N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide
CID 174608027
4-amino-N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
CID 74963276
(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
CID 59554608
(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 162674738
(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
CID 69337166
N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2,5-dihydropyrrol-2-yl]formamide
CID 175266073

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide?
The IUPAC name of N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide (CID 89007667) is N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide.
What is the SMILES notation for N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide?
The canonical SMILES for N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide is O=CN[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1.
What is the InChIKey of N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide?
The InChIKey is VFBQHOBLBKHZOW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28N6O/c37-20-33-28(16-23-18-32-27-13-7-5-11-25(23)27)30-35-34-29(36(30)19-21-8-2-1-3-9-21)15-14-22-17-31-26-12-6-4-10-24(22)26/h1-13,17-18,20,28,31-32H,14-16,19H2,(H,33,37)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide?
N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide has a molecular weight of 488.60 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide is sourced from PubChem (CID 89007667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).