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

C53H54N6O4 — CID 70132019

IUPAC5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CC2=Cc3ccccc3C2C2C(=O)Nc3ccc(CN)cc32)c1C.Cc1cc(C)c(CC2=Cc3ccccc3C2C2C(=O)Nc3ccc(CN)cc32)[nH]1
InChIInChI=1S/C28H29N3O3.C25H25N3O/c1-4-34-28(33)24-15(2)23(30-16(24)3)13-19-12-18-7-5-6-8-20(18)25(19)26-21-11-17(14-29)9-10-22(21)31-27(26)32;1-14-9-15(2)27-22(14)12-18-11-17-5-3-4-6-19(17)23(18)24-20-10-16(13-26)7-8-21(20)28-25(24)29/h5-12,25-26,30H,4,13-14,29H2,1-3H3,(H,31,32);3-11,23-24,27H,12-13,26H2,1-2H3,(H,28,29)
InChIKeyAKVQWOLJPRYZEB-UHFFFAOYSA-N
MW839.05 g/mol
LogP9.28
Rot. Bonds10

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

5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 70132019) has the molecular formula C53H54N6O4 and a molecular weight of 839.05 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID70132019
Molecular FormulaC53H54N6O4
Molecular Weight839.05 g/mol
Exact Mass838.42
IUPAC Name5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CC2=Cc3ccccc3C2C2C(=O)Nc3ccc(CN)cc32)c1C.Cc1cc(C)c(CC2=Cc3ccccc3C2C2C(=O)Nc3ccc(CN)cc32)[nH]1
InChIInChI=1S/C28H29N3O3.C25H25N3O/c1-4-34-28(33)24-15(2)23(30-16(24)3)13-19-12-18-7-5-6-8-20(18)25(19)26-21-11-17(14-29)9-10-22(21)31-27(26)32;1-14-9-15(2)27-22(14)12-18-11-17-5-3-4-6-19(17)23(18)24-20-10-16(13-26)7-8-21(20)28-25(24)29/h5-12,25-26,30H,4,13-14,29H2,1-3H3,(H,31,32);3-11,23-24,27H,12-13,26H2,1-2H3,(H,28,29)
InChIKeyAKVQWOLJPRYZEB-UHFFFAOYSA-N
XLogP9.28
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 ≤ 59.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 70132019) is 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CC2=Cc3ccccc3C2C2C(=O)Nc3ccc(CN)cc32)c1C.Cc1cc(C)c(CC2=Cc3ccccc3C2C2C(=O)Nc3ccc(CN)cc32)[nH]1.
What is the InChIKey of 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AKVQWOLJPRYZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3.C25H25N3O/c1-4-34-28(33)24-15(2)23(30-16(24)3)13-19-12-18-7-5-6-8-20(18)25(19)26-21-11-17(14-29)9-10-22(21)31-27(26)32;1-14-9-15(2)27-22(14)12-18-11-17-5-3-4-6-19(17)23(18)24-20-10-16(13-26)7-8-21(20)28-25(24)29/h5-12,25-26,30H,4,13-14,29H2,1-3H3,(H,31,32);3-11,23-24,27H,12-13,26H2,1-2H3,(H,28,29).
What are the key properties of 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 839.05 g/mol, XLogP of 9.28, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70132019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).