N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide

C20H23N3O2 — CID 70754155

IUPACN,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N(C)Cc3noc4c3CCCC4)c(C)c2c1
InChIInChI=1S/C20H23N3O2/c1-12-8-9-16-15(10-12)13(2)19(21-16)20(24)23(3)11-17-14-6-4-5-7-18(14)25-22-17/h8-10,21H,4-7,11H2,1-3H3
InChIKeyYAUFNBFEGOBXQC-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.92
Rot. Bonds3

About N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide

N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 70754155) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
PubChem CID70754155
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N(C)Cc3noc4c3CCCC4)c(C)c2c1
InChIInChI=1S/C20H23N3O2/c1-12-8-9-16-15(10-12)13(2)19(21-16)20(24)23(3)11-17-14-6-4-5-7-18(14)25-22-17/h8-10,21H,4-7,11H2,1-3H3
InChIKeyYAUFNBFEGOBXQC-UHFFFAOYSA-N
XLogP3.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide (CID 70754155) is N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)N(C)Cc3noc4c3CCCC4)c(C)c2c1.
What is the InChIKey of N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is YAUFNBFEGOBXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-12-8-9-16-15(10-12)13(2)19(21-16)20(24)23(3)11-17-14-6-4-5-7-18(14)25-22-17/h8-10,21H,4-7,11H2,1-3H3.
What are the key properties of N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide?
N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70754155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).