N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide

C18H20FN5O2 — CID 146113522

IUPACN-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide
SMILESCCc1nc([C@@H]2COC[C@@H]2NC(=O)c2[nH]c3cc(F)ccc3c2C)n[nH]1
InChIInChI=1S/C18H20FN5O2/c1-3-15-22-17(24-23-15)12-7-26-8-14(12)21-18(25)16-9(2)11-5-4-10(19)6-13(11)20-16/h4-6,12,14,20H,3,7-8H2,1-2H3,(H,21,25)(H,22,23,24)/t12-,14+/m1/s1
InChIKeyZVVGOVNGVGNBIG-OCCSQVGLSA-N
MW357.39 g/mol
LogP2.21
Rot. Bonds4

About N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide

N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide (PubChem CID 146113522) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide
PubChem CID146113522
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC NameN-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide
SMILESCCc1nc([C@@H]2COC[C@@H]2NC(=O)c2[nH]c3cc(F)ccc3c2C)n[nH]1
InChIInChI=1S/C18H20FN5O2/c1-3-15-22-17(24-23-15)12-7-26-8-14(12)21-18(25)16-9(2)11-5-4-10(19)6-13(11)20-16/h4-6,12,14,20H,3,7-8H2,1-2H3,(H,21,25)(H,22,23,24)/t12-,14+/m1/s1
InChIKeyZVVGOVNGVGNBIG-OCCSQVGLSA-N
XLogP2.21
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide (CID 146113522) is N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide is CCc1nc([C@@H]2COC[C@@H]2NC(=O)c2[nH]c3cc(F)ccc3c2C)n[nH]1.
What is the InChIKey of N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide?
The InChIKey is ZVVGOVNGVGNBIG-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-3-15-22-17(24-23-15)12-7-26-8-14(12)21-18(25)16-9(2)11-5-4-10(19)6-13(11)20-16/h4-6,12,14,20H,3,7-8H2,1-2H3,(H,21,25)(H,22,23,24)/t12-,14+/m1/s1.
What are the key properties of N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide?
N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]-6-fluoro-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 146113522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).