N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide

C18H21N5O2 — CID 136587963

IUPACN-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
SMILESO=C1C[C@]2(NC(=O)Cc3ccc(-n4cnnc4)cc3)CCCC[C@@H]2N1
InChIInChI=1S/C18H21N5O2/c24-16(22-18-8-2-1-3-15(18)21-17(25)10-18)9-13-4-6-14(7-5-13)23-11-19-20-12-23/h4-7,11-12,15H,1-3,8-10H2,(H,21,25)(H,22,24)/t15-,18+/m0/s1
InChIKeyTZEYDOIQFZCWFW-MAUKXSAKSA-N
MW339.40 g/mol
LogP1.13
Rot. Bonds4

About N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide

N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide (PubChem CID 136587963) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
PubChem CID136587963
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
SMILESO=C1C[C@]2(NC(=O)Cc3ccc(-n4cnnc4)cc3)CCCC[C@@H]2N1
InChIInChI=1S/C18H21N5O2/c24-16(22-18-8-2-1-3-15(18)21-17(25)10-18)9-13-4-6-14(7-5-13)23-11-19-20-12-23/h4-7,11-12,15H,1-3,8-10H2,(H,21,25)(H,22,24)/t15-,18+/m0/s1
InChIKeyTZEYDOIQFZCWFW-MAUKXSAKSA-N
XLogP1.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
The IUPAC name of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide (CID 136587963) is N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
The canonical SMILES for N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide is O=C1C[C@]2(NC(=O)Cc3ccc(-n4cnnc4)cc3)CCCC[C@@H]2N1.
What is the InChIKey of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
The InChIKey is TZEYDOIQFZCWFW-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-16(22-18-8-2-1-3-15(18)21-17(25)10-18)9-13-4-6-14(7-5-13)23-11-19-20-12-23/h4-7,11-12,15H,1-3,8-10H2,(H,21,25)(H,22,24)/t15-,18+/m0/s1.
What are the key properties of N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide has a molecular weight of 339.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[4-(1,2,4-triazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 136587963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).