N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

C27H27ClN2O4 — CID 141049186

IUPACN-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)Nc3cc(Cc4ccccc4)ccc3CCCl)[nH]c2c(OC)c1OC
InChIInChI=1S/C27H27ClN2O4/c1-32-23-16-20-15-22(29-24(20)26(34-3)25(23)33-2)27(31)30-21-14-18(9-10-19(21)11-12-28)13-17-7-5-4-6-8-17/h4-10,14-16,29H,11-13H2,1-3H3,(H,30,31)
InChIKeyVNCBEZSDDCHLFS-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.82
Rot. Bonds9

About N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (PubChem CID 141049186) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
PubChem CID141049186
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC NameN-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)Nc3cc(Cc4ccccc4)ccc3CCCl)[nH]c2c(OC)c1OC
InChIInChI=1S/C27H27ClN2O4/c1-32-23-16-20-15-22(29-24(20)26(34-3)25(23)33-2)27(31)30-21-14-18(9-10-19(21)11-12-28)13-17-7-5-4-6-8-17/h4-10,14-16,29H,11-13H2,1-3H3,(H,30,31)
InChIKeyVNCBEZSDDCHLFS-UHFFFAOYSA-N
XLogP5.82
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (CID 141049186) is N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)Nc3cc(Cc4ccccc4)ccc3CCCl)[nH]c2c(OC)c1OC.
What is the InChIKey of N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The InChIKey is VNCBEZSDDCHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-32-23-16-20-15-22(29-24(20)26(34-3)25(23)33-2)27(31)30-21-14-18(9-10-19(21)11-12-28)13-17-7-5-4-6-8-17/h4-10,14-16,29H,11-13H2,1-3H3,(H,30,31).
What are the key properties of N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzyl-2-(2-chloroethyl)phenyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 141049186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).