1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile

C20H16N4O4 — CID 91689634

IUPAC1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccccc12
InChIInChI=1S/C20H16N4O4/c21-12-14-13-23(19-4-2-1-3-16(14)19)20(25)17-11-15(24(26)27)5-6-18(17)22-7-9-28-10-8-22/h1-6,11,13H,7-10H2
InChIKeyGQPMDGURKUEARS-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.95
Rot. Bonds3

About 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile

1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile (PubChem CID 91689634) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile
PubChem CID91689634
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccccc12
InChIInChI=1S/C20H16N4O4/c21-12-14-13-23(19-4-2-1-3-16(14)19)20(25)17-11-15(24(26)27)5-6-18(17)22-7-9-28-10-8-22/h1-6,11,13H,7-10H2
InChIKeyGQPMDGURKUEARS-UHFFFAOYSA-N
XLogP2.95
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
CID 91689639
1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
CID 91689640
benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 3945708
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile?
The IUPAC name of 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile (CID 91689634) is 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile?
The canonical SMILES for 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile is N#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile?
The InChIKey is GQPMDGURKUEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-12-14-13-23(19-4-2-1-3-16(14)19)20(25)17-11-15(24(26)27)5-6-18(17)22-7-9-28-10-8-22/h1-6,11,13H,7-10H2.
What are the key properties of 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile?
1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile has a molecular weight of 376.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile is sourced from PubChem (CID 91689634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).