5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C53H54N6O4 — CID 70132015

IUPAC5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CC2(C3C(=O)Nc4ccc(CN)cc43)C=Cc3ccccc32)c1C.Cc1cc(C)c(CC2(C3C(=O)Nc4ccc(CN)cc43)C=Cc3ccccc32)[nH]1
InChIInChI=1S/C28H29N3O3.C25H25N3O/c1-4-34-27(33)24-16(2)23(30-17(24)3)14-28(12-11-19-7-5-6-8-21(19)28)25-20-13-18(15-29)9-10-22(20)31-26(25)32;1-15-11-16(2)27-22(15)13-25(10-9-18-5-3-4-6-20(18)25)23-19-12-17(14-26)7-8-21(19)28-24(23)29/h5-13,25,30H,4,14-15,29H2,1-3H3,(H,31,32);3-12,23,27H,13-14,26H2,1-2H3,(H,28,29)
InChIKeyPUSLXZDBOSENRV-UHFFFAOYSA-N
MW839.05 g/mol
LogP8.84
Rot. Bonds10

About 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 70132015) has the molecular formula C53H54N6O4 and a molecular weight of 839.05 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID70132015
Molecular FormulaC53H54N6O4
Molecular Weight839.05 g/mol
Exact Mass838.42
IUPAC Name5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CC2(C3C(=O)Nc4ccc(CN)cc43)C=Cc3ccccc32)c1C.Cc1cc(C)c(CC2(C3C(=O)Nc4ccc(CN)cc43)C=Cc3ccccc32)[nH]1
InChIInChI=1S/C28H29N3O3.C25H25N3O/c1-4-34-27(33)24-16(2)23(30-17(24)3)14-28(12-11-19-7-5-6-8-21(19)28)25-20-13-18(15-29)9-10-22(20)31-26(25)32;1-15-11-16(2)27-22(15)13-25(10-9-18-5-3-4-6-20(18)25)23-19-12-17(14-26)7-8-21(19)28-24(23)29/h5-13,25,30H,4,14-15,29H2,1-3H3,(H,31,32);3-12,23,27H,13-14,26H2,1-2H3,(H,28,29)
InChIKeyPUSLXZDBOSENRV-UHFFFAOYSA-N
XLogP8.84
TPSA168.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 58.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 70132015) is 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CC2(C3C(=O)Nc4ccc(CN)cc43)C=Cc3ccccc32)c1C.Cc1cc(C)c(CC2(C3C(=O)Nc4ccc(CN)cc43)C=Cc3ccccc32)[nH]1.
What is the InChIKey of 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PUSLXZDBOSENRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3.C25H25N3O/c1-4-34-27(33)24-16(2)23(30-17(24)3)14-28(12-11-19-7-5-6-8-21(19)28)25-20-13-18(15-29)9-10-22(20)31-26(25)32;1-15-11-16(2)27-22(15)13-25(10-9-18-5-3-4-6-20(18)25)23-19-12-17(14-26)7-8-21(19)28-24(23)29/h5-13,25,30H,4,14-15,29H2,1-3H3,(H,31,32);3-12,23,27H,13-14,26H2,1-2H3,(H,28,29).
What are the key properties of 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 839.05 g/mol, XLogP of 8.84, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]inden-1-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70132015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).