N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C31H30N4O2 — CID 76838547

IUPACN-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc2cc[nH]c2c1)NO
InChIInChI=1S/C31H30N4O2/c36-31(34-37)12-7-21-6-10-27-24(17-21)9-11-30(27)35(20-22-5-8-23-13-15-32-29(23)18-22)16-14-25-19-33-28-4-2-1-3-26(25)28/h1-8,10,12-13,15,17-19,30,32-33,37H,9,11,14,16,20H2,(H,34,36)
InChIKeyMNCUXTREQPWMAU-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.90
Rot. Bonds8

About N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 76838547) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID76838547
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc2cc[nH]c2c1)NO
InChIInChI=1S/C31H30N4O2/c36-31(34-37)12-7-21-6-10-27-24(17-21)9-11-30(27)35(20-22-5-8-23-13-15-32-29(23)18-22)16-14-25-19-33-28-4-2-1-3-26(25)28/h1-8,10,12-13,15,17-19,30,32-33,37H,9,11,14,16,20H2,(H,34,36)
InChIKeyMNCUXTREQPWMAU-UHFFFAOYSA-N
XLogP5.90
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 58613667
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(methylsulfamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614330
3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838816
(E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613521
3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838620
(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613916
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
N-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838255
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 76838547) is N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc2cc[nH]c2c1)NO.
What is the InChIKey of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is MNCUXTREQPWMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-31(34-37)12-7-21-6-10-27-24(17-21)9-11-30(27)35(20-22-5-8-23-13-15-32-29(23)18-22)16-14-25-19-33-28-4-2-1-3-26(25)28/h1-8,10,12-13,15,17-19,30,32-33,37H,9,11,14,16,20H2,(H,34,36).
What are the key properties of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 490.61 g/mol, XLogP of 5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 76838547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).