1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate

C25H25N2O3- — CID 3548393

IUPAC1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCCN(CC)c1ccc(-n2c(C)c(C(=O)[O-])c3cc(OC)c4ccccc4c32)cc1
InChIInChI=1S/C25H26N2O3/c1-5-26(6-2)17-11-13-18(14-12-17)27-16(3)23(25(28)29)21-15-22(30-4)19-9-7-8-10-20(19)24(21)27/h7-15H,5-6H2,1-4H3,(H,28,29)/p-1
InChIKeyJSIZYELYOAHYCX-UHFFFAOYSA-M
MW401.49 g/mol
LogP4.31
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate

1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate (PubChem CID 3548393) has the molecular formula C25H25N2O3- and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
PubChem CID3548393
Molecular FormulaC25H25N2O3-
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCCN(CC)c1ccc(-n2c(C)c(C(=O)[O-])c3cc(OC)c4ccccc4c32)cc1
InChIInChI=1S/C25H26N2O3/c1-5-26(6-2)17-11-13-18(14-12-17)27-16(3)23(25(28)29)21-15-22(30-4)19-9-7-8-10-20(19)24(21)27/h7-15H,5-6H2,1-4H3,(H,28,29)/p-1
InChIKeyJSIZYELYOAHYCX-UHFFFAOYSA-M
XLogP4.31
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2-methyl-1-phenylbenzo[g]indol-3-yl)ethanone
CID 53308687
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4177682
ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
CID 11395614
1-(4-methoxy-2-methylnaphthalen-1-yl)butan-1-one
CID 154120780
ethyl 4-hydroxy-2-methyl-5-nitroso-1-phenylbenzo[g]indole-3-carboxylate
CID 15420181
ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate
CID 23935259
N-[4-(diethylamino)phenyl]-3,5-dimethoxy-4-methylbenzamide
CID 2665776
ethyl 1-(1,4-dimethoxynaphthalen-2-yl)-5-methoxybenzo[e]benzimidazole-2-carboxylate
CID 71480596
2-[4-(diethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 109003192
2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxylate
CID 17138750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate?
The IUPAC name of 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate (CID 3548393) is 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate is CCN(CC)c1ccc(-n2c(C)c(C(=O)[O-])c3cc(OC)c4ccccc4c32)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate?
The InChIKey is JSIZYELYOAHYCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N2O3/c1-5-26(6-2)17-11-13-18(14-12-17)27-16(3)23(25(28)29)21-15-22(30-4)19-9-7-8-10-20(19)24(21)27/h7-15H,5-6H2,1-4H3,(H,28,29)/p-1.
What are the key properties of 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate?
1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 3548393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).