4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide

C27H32N2O2 — CID 20908874

IUPAC4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
SMILESCc1cc2c(n1-c1ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc1)CCC(C)C2
InChIInChI=1S/C27H32N2O2/c1-18(2)31-25-12-6-21(7-13-25)17-28-27(30)22-8-10-24(11-9-22)29-20(4)16-23-15-19(3)5-14-26(23)29/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,28,30)
InChIKeyHMCCDACSMNACEL-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.63
Rot. Bonds6

About 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide

4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide (PubChem CID 20908874) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
PubChem CID20908874
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
SMILESCc1cc2c(n1-c1ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc1)CCC(C)C2
InChIInChI=1S/C27H32N2O2/c1-18(2)31-25-12-6-21(7-13-25)17-28-27(30)22-8-10-24(11-9-22)29-20(4)16-23-15-19(3)5-14-26(23)29/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,28,30)
InChIKeyHMCCDACSMNACEL-UHFFFAOYSA-N
XLogP5.63
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 20908838
4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-(2-phenylpropyl)benzamide
CID 20908852
N-[(4-fluorophenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20908798
4-[(3-methylpiperidin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46775851
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 94023972
4-[(5R)-2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92689322
N-[(4-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704146
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-propan-2-yloxybenzamide
CID 46449419
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 48986640
N-[(4-ethoxyphenyl)methyl]-4-propan-2-yloxybenzamide
CID 53282891
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075
4-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911086

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
The IUPAC name of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide (CID 20908874) is 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
The canonical SMILES for 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide is Cc1cc2c(n1-c1ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc1)CCC(C)C2.
What is the InChIKey of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
The InChIKey is HMCCDACSMNACEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18(2)31-25-12-6-21(7-13-25)17-28-27(30)22-8-10-24(11-9-22)29-20(4)16-23-15-19(3)5-14-26(23)29/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,28,30).
What are the key properties of 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide has a molecular weight of 416.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide is sourced from PubChem (CID 20908874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).