2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide

C21H25N5O4 — CID 54759977

IUPAC2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide
SMILESCCN(CC)CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C21H25N5O4/c1-5-25(6-2)11-19(27)24-20-12(3)18(22-13(20)4)10-16-15-9-14(26(29)30)7-8-17(15)23-21(16)28/h7-10,22H,5-6,11H2,1-4H3,(H,23,28)(H,24,27)/b16-10-
InChIKeyADHXKEHDWQDVDX-YBEGLDIGSA-N
MW411.46 g/mol
LogP3.31
Rot. Bonds7

About 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide

2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide (PubChem CID 54759977) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide
PubChem CID54759977
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide
SMILESCCN(CC)CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C21H25N5O4/c1-5-25(6-2)11-19(27)24-20-12(3)18(22-13(20)4)10-16-15-9-14(26(29)30)7-8-17(15)23-21(16)28/h7-10,22H,5-6,11H2,1-4H3,(H,23,28)(H,24,27)/b16-10-
InChIKeyADHXKEHDWQDVDX-YBEGLDIGSA-N
XLogP3.31
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide?
The IUPAC name of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide (CID 54759977) is 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide is CCN(CC)CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1C.
What is the InChIKey of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide?
The InChIKey is ADHXKEHDWQDVDX-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-5-25(6-2)11-19(27)24-20-12(3)18(22-13(20)4)10-16-15-9-14(26(29)30)7-8-17(15)23-21(16)28/h7-10,22H,5-6,11H2,1-4H3,(H,23,28)(H,24,27)/b16-10-.
What are the key properties of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide?
2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 54759977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).