1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid

C22H26N4O4 — CID 67280975

IUPAC1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccccc32)cc(C)c1C(=O)O
InChIInChI=1S/C22H26N4O4/c1-4-25(5-2)19(12-18(23)27)26-14(10-13(3)20(26)22(29)30)11-16-15-8-6-7-9-17(15)24-21(16)28/h6-11,19H,4-5,12H2,1-3H3,(H2,23,27)(H,24,28)(H,29,30)
InChIKeyKBHNBXMLQHCCOO-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.70
Rot. Bonds8

About 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid

1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid (PubChem CID 67280975) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid
PubChem CID67280975
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccccc32)cc(C)c1C(=O)O
InChIInChI=1S/C22H26N4O4/c1-4-25(5-2)19(12-18(23)27)26-14(10-13(3)20(26)22(29)30)11-16-15-8-6-7-9-17(15)24-21(16)28/h6-11,19H,4-5,12H2,1-3H3,(H2,23,27)(H,24,28)(H,29,30)
InChIKeyKBHNBXMLQHCCOO-UHFFFAOYSA-N
XLogP2.70
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid (CID 67280975) is 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid is CCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccccc32)cc(C)c1C(=O)O.
What is the InChIKey of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid?
The InChIKey is KBHNBXMLQHCCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-25(5-2)19(12-18(23)27)26-14(10-13(3)20(26)22(29)30)11-16-15-8-6-7-9-17(15)24-21(16)28/h6-11,19H,4-5,12H2,1-3H3,(H2,23,27)(H,24,28)(H,29,30).
What are the key properties of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid?
1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-3-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67280975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).