N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide

C27H34N6O3 — CID 10601142

IUPACN-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
SMILESCN(C)CCc1c(C(=O)NCc2ccc(N)cc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12
InChIInChI=1S/C27H34N6O3/c1-27(2)25(35)33(26(36)31-27)14-11-17-7-10-22-21(15-17)20(12-13-32(3)4)23(30-22)24(34)29-16-18-5-8-19(28)9-6-18/h5-10,15,30H,11-14,16,28H2,1-4H3,(H,29,34)(H,31,36)
InChIKeyYVAXKZSHRIZAFJ-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.66
Rot. Bonds9

About N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide

N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide (PubChem CID 10601142) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
PubChem CID10601142
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC NameN-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
SMILESCN(C)CCc1c(C(=O)NCc2ccc(N)cc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12
InChIInChI=1S/C27H34N6O3/c1-27(2)25(35)33(26(36)31-27)14-11-17-7-10-22-21(15-17)20(12-13-32(3)4)23(30-22)24(34)29-16-18-5-8-19(28)9-6-18/h5-10,15,30H,11-14,16,28H2,1-4H3,(H,29,34)(H,31,36)
InChIKeyYVAXKZSHRIZAFJ-UHFFFAOYSA-N
XLogP2.66
TPSA123.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide (CID 10601142) is N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide is CN(C)CCc1c(C(=O)NCc2ccc(N)cc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is YVAXKZSHRIZAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-27(2)25(35)33(26(36)31-27)14-11-17-7-10-22-21(15-17)20(12-13-32(3)4)23(30-22)24(34)29-16-18-5-8-19(28)9-6-18/h5-10,15,30H,11-14,16,28H2,1-4H3,(H,29,34)(H,31,36).
What are the key properties of N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide?
N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-[2-(dimethylamino)ethyl]-5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10601142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).