N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide

C25H22N4O5 — CID 4668068

IUPACN-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N4O5/c1-16-20(21-9-2-3-10-22(21)27-16)11-12-26-25(31)23(15-19-8-5-13-34-19)28-24(30)17-6-4-7-18(14-17)29(32)33/h2-10,13-15,27H,11-12H2,1H3,(H,26,31)(H,28,30)
InChIKeyKKDVNBFWJNKCAA-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.11
Rot. Bonds8

About N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide

N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide (PubChem CID 4668068) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
PubChem CID4668068
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC NameN-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N4O5/c1-16-20(21-9-2-3-10-22(21)27-16)11-12-26-25(31)23(15-19-8-5-13-34-19)28-24(30)17-6-4-7-18(14-17)29(32)33/h2-10,13-15,27H,11-12H2,1H3,(H,26,31)(H,28,30)
InChIKeyKKDVNBFWJNKCAA-UHFFFAOYSA-N
XLogP4.11
TPSA130.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 3533805
N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4521764
N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 5292662
N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 56692594
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 5001613
3-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzamide
CID 589064
N-[(Z)-1-(furan-2-yl)-3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 100642988
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide
CID 44616010
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5295246
4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3774184
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide (CID 4668068) is N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide is Cc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
The InChIKey is KKDVNBFWJNKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-20(21-9-2-3-10-22(21)27-16)11-12-26-25(31)23(15-19-8-5-13-34-19)28-24(30)17-6-4-7-18(14-17)29(32)33/h2-10,13-15,27H,11-12H2,1H3,(H,26,31)(H,28,30).
What are the key properties of N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide has a molecular weight of 458.47 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 4668068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).