3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C32H34FN5O3 — CID 76838840

IUPAC3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCCNC(=O)Nc1ccc(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1
InChIInChI=1S/C32H34FN5O3/c1-2-34-32(40)36-26-9-3-22(4-10-26)20-38(16-15-24-19-35-29-18-25(33)8-12-27(24)29)30-13-7-23-17-21(5-11-28(23)30)6-14-31(39)37-41/h3-6,8-12,14,17-19,30,35,41H,2,7,13,15-16,20H2,1H3,(H,37,39)(H2,34,36,40)
InChIKeyDWUOVTBAPYYZBL-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.70
Rot. Bonds10

About 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838840) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID76838840
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCCNC(=O)Nc1ccc(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1
InChIInChI=1S/C32H34FN5O3/c1-2-34-32(40)36-26-9-3-22(4-10-26)20-38(16-15-24-19-35-29-18-25(33)8-12-27(24)29)30-13-7-23-17-21(5-11-28(23)30)6-14-31(39)37-41/h3-6,8-12,14,17-19,30,35,41H,2,7,13,15-16,20H2,1H3,(H,37,39)(H2,34,36,40)
InChIKeyDWUOVTBAPYYZBL-UHFFFAOYSA-N
XLogP5.70
TPSA109.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.70
H-Bond Donors ≤ 55
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 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838840) is 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is CCNC(=O)Nc1ccc(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1.
What is the InChIKey of 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is DWUOVTBAPYYZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-2-34-32(40)36-26-9-3-22(4-10-26)20-38(16-15-24-19-35-29-18-25(33)8-12-27(24)29)30-13-7-23-17-21(5-11-28(23)30)6-14-31(39)37-41/h3-6,8-12,14,17-19,30,35,41H,2,7,13,15-16,20H2,1H3,(H,37,39)(H2,34,36,40).
What are the key properties of 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 555.65 g/mol, XLogP of 5.70, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(ethylcarbamoylamino)phenyl]methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).