(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C30H34N4O3 — CID 58614017

IUPAC(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc2c(CCN(Cc3cc(C)c(C)[nH]3)C3CCc4cc(/C=C/C(=O)NO)ccc43)c[nH]c2c1
InChIInChI=1S/C30H34N4O3/c1-19-14-24(32-20(19)2)18-34(13-12-23-17-31-28-16-25(37-3)7-9-26(23)28)29-10-6-22-15-21(4-8-27(22)29)5-11-30(35)33-36/h4-5,7-9,11,14-17,29,31-32,36H,6,10,12-13,18H2,1-3H3,(H,33,35)/b11-5+
InChIKeySYRYKGGZBWGOGE-VZUCSPMQSA-N
MW498.63 g/mol
LogP5.37
Rot. Bonds9

About (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58614017) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58614017
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc2c(CCN(Cc3cc(C)c(C)[nH]3)C3CCc4cc(/C=C/C(=O)NO)ccc43)c[nH]c2c1
InChIInChI=1S/C30H34N4O3/c1-19-14-24(32-20(19)2)18-34(13-12-23-17-31-28-16-25(37-3)7-9-26(23)28)29-10-6-22-15-21(4-8-27(22)29)5-11-30(35)33-36/h4-5,7-9,11,14-17,29,31-32,36H,6,10,12-13,18H2,1-3H3,(H,33,35)/b11-5+
InChIKeySYRYKGGZBWGOGE-VZUCSPMQSA-N
XLogP5.37
TPSA93.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58614017) is (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is COc1ccc2c(CCN(Cc3cc(C)c(C)[nH]3)C3CCc4cc(/C=C/C(=O)NO)ccc43)c[nH]c2c1.
What is the InChIKey of (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is SYRYKGGZBWGOGE-VZUCSPMQSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-19-14-24(32-20(19)2)18-34(13-12-23-17-31-28-16-25(37-3)7-9-26(23)28)29-10-6-22-15-21(4-8-27(22)29)5-11-30(35)33-36/h4-5,7-9,11,14-17,29,31-32,36H,6,10,12-13,18H2,1-3H3,(H,33,35)/b11-5+.
What are the key properties of (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58614017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).