N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C31H30N4O2 — CID 76838897

IUPACN-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cccc2[nH]ccc12)NO
InChIInChI=1S/C31H30N4O2/c36-31(34-37)13-9-21-8-11-27-22(18-21)10-12-30(27)35(20-24-4-3-7-28-26(24)14-16-32-28)17-15-23-19-33-29-6-2-1-5-25(23)29/h1-9,11,13-14,16,18-19,30,32-33,37H,10,12,15,17,20H2,(H,34,36)
InChIKeyMCLVNSXPXYWJHE-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.90
Rot. Bonds8

About N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 76838897) 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-4-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-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID76838897
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cccc2[nH]ccc12)NO
InChIInChI=1S/C31H30N4O2/c36-31(34-37)13-9-21-8-11-27-22(18-21)10-12-30(27)35(20-24-4-3-7-28-26(24)14-16-32-28)17-15-23-19-33-29-6-2-1-5-25(23)29/h1-9,11,13-14,16,18-19,30,32-33,37H,10,12,15,17,20H2,(H,34,36)
InChIKeyMCLVNSXPXYWJHE-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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-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-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 76838897) is N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-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-4-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-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cccc2[nH]ccc12)NO.
What is the InChIKey of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is MCLVNSXPXYWJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-31(34-37)13-9-21-8-11-27-22(18-21)10-12-30(27)35(20-24-4-3-7-28-26(24)14-16-32-28)17-15-23-19-33-29-6-2-1-5-25(23)29/h1-9,11,13-14,16,18-19,30,32-33,37H,10,12,15,17,20H2,(H,34,36).
What are the key properties of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-4-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-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 76838897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).