4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline

C50H52N6O5 — CID 159527515

IUPAC4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline
SMILESCC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)N(C)c2ccccc2)cc1.CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)O)cc1.CNc1ccccc1
InChIInChI=1S/C25H25N3O2.C18H18N2O3.C7H9N/c1-18(29)26-22-12-13-24-21(16-22)14-15-28(24)17-19-8-10-20(11-9-19)25(30)27(2)23-6-4-3-5-7-23;1-12(21)19-16-6-7-17-15(10-16)8-9-20(17)11-13-2-4-14(5-3-13)18(22)23;1-8-7-5-3-2-4-6-7/h3-13,16H,14-15,17H2,1-2H3,(H,26,29);2-7,10H,8-9,11H2,1H3,(H,19,21)(H,22,23);2-6,8H,1H3
InChIKeyMCOMAYLYKJBVFH-UHFFFAOYSA-N
MW817.00 g/mol
LogP9.12
Rot. Bonds10

About 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline

4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline (PubChem CID 159527515) has the molecular formula C50H52N6O5 and a molecular weight of 817.00 g/mol. Its IUPAC name is 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline.

Molecular Properties

Compound Name4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline
PubChem CID159527515
Molecular FormulaC50H52N6O5
Molecular Weight817.00 g/mol
Exact Mass816.40
IUPAC Name4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline
SMILESCC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)N(C)c2ccccc2)cc1.CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)O)cc1.CNc1ccccc1
InChIInChI=1S/C25H25N3O2.C18H18N2O3.C7H9N/c1-18(29)26-22-12-13-24-21(16-22)14-15-28(24)17-19-8-10-20(11-9-19)25(30)27(2)23-6-4-3-5-7-23;1-12(21)19-16-6-7-17-15(10-16)8-9-20(17)11-13-2-4-14(5-3-13)18(22)23;1-8-7-5-3-2-4-6-7/h3-13,16H,14-15,17H2,1-2H3,(H,26,29);2-7,10H,8-9,11H2,1H3,(H,19,21)(H,22,23);2-6,8H,1H3
InChIKeyMCOMAYLYKJBVFH-UHFFFAOYSA-N
XLogP9.12
TPSA134.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
N-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811900
N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
N-(4-acetamidophenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 46771578
N-[1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811923
N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71812001
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 160896240
N-[1-[[4-(5-methyl-2H-pyrrol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 162001883
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
N-[1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811920
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline?
The IUPAC name of 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline (CID 159527515) is 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline.
What is the SMILES notation for 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline?
The canonical SMILES for 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline is CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)N(C)c2ccccc2)cc1.CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)O)cc1.CNc1ccccc1.
What is the InChIKey of 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline?
The InChIKey is MCOMAYLYKJBVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C18H18N2O3.C7H9N/c1-18(29)26-22-12-13-24-21(16-22)14-15-28(24)17-19-8-10-20(11-9-19)25(30)27(2)23-6-4-3-5-7-23;1-12(21)19-16-6-7-17-15(10-16)8-9-20(17)11-13-2-4-14(5-3-13)18(22)23;1-8-7-5-3-2-4-6-7/h3-13,16H,14-15,17H2,1-2H3,(H,26,29);2-7,10H,8-9,11H2,1H3,(H,19,21)(H,22,23);2-6,8H,1H3.
What are the key properties of 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline?
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline has a molecular weight of 817.00 g/mol, XLogP of 9.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline is sourced from PubChem (CID 159527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).