1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid

C30H33BrN4O4 — CID 67280778

IUPAC1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccc(Br)cc32)c(-c2ccccc2)c(C(=O)O)c1C(C)C
InChIInChI=1S/C30H33BrN4O4/c1-5-34(6-2)25(16-24(32)36)35-23(15-21-20-14-19(31)12-13-22(20)33-29(21)37)26(18-10-8-7-9-11-18)27(30(38)39)28(35)17(3)4/h7-15,17,25H,5-6,16H2,1-4H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyYMHPGPCHDOVXRN-UHFFFAOYSA-N
MW593.52 g/mol
LogP5.95
Rot. Bonds10

About 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid

1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 67280778) has the molecular formula C30H33BrN4O4 and a molecular weight of 593.52 g/mol. Its IUPAC name is 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID67280778
Molecular FormulaC30H33BrN4O4
Molecular Weight593.52 g/mol
Exact Mass592.17
IUPAC Name1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccc(Br)cc32)c(-c2ccccc2)c(C(=O)O)c1C(C)C
InChIInChI=1S/C30H33BrN4O4/c1-5-34(6-2)25(16-24(32)36)35-23(15-21-20-14-19(31)12-13-22(20)33-29(21)37)26(18-10-8-7-9-11-18)27(30(38)39)28(35)17(3)4/h7-15,17,25H,5-6,16H2,1-4H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyYMHPGPCHDOVXRN-UHFFFAOYSA-N
XLogP5.95
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 55.95
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]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (CID 67280778) is 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is CCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccc(Br)cc32)c(-c2ccccc2)c(C(=O)O)c1C(C)C.
What is the InChIKey of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is YMHPGPCHDOVXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O4/c1-5-34(6-2)25(16-24(32)36)35-23(15-21-20-14-19(31)12-13-22(20)33-29(21)37)26(18-10-8-7-9-11-18)27(30(38)39)28(35)17(3)4/h7-15,17,25H,5-6,16H2,1-4H3,(H2,32,36)(H,33,37)(H,38,39).
What are the key properties of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 593.52 g/mol, XLogP of 5.95, 10 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]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67280778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).