1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid

C29H27BrN4O6 — CID 67281863

IUPAC1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1c(C(=O)c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n(C(CC(N)=O)N2CCOCC2)c1C(=O)O
InChIInChI=1S/C29H27BrN4O6/c1-16-25(27(36)17-5-3-2-4-6-17)22(14-20-19-13-18(30)7-8-21(19)32-28(20)37)34(26(16)29(38)39)24(15-23(31)35)33-9-11-40-12-10-33/h2-8,13-14,24H,9-12,15H2,1H3,(H2,31,35)(H,32,37)(H,38,39)
InChIKeyODWOPIVEAOPCAH-UHFFFAOYSA-N
MW607.46 g/mol
LogP3.69
Rot. Bonds8

About 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid

1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 67281863) has the molecular formula C29H27BrN4O6 and a molecular weight of 607.46 g/mol. Its IUPAC name is 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID67281863
Molecular FormulaC29H27BrN4O6
Molecular Weight607.46 g/mol
Exact Mass606.11
IUPAC Name1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1c(C(=O)c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n(C(CC(N)=O)N2CCOCC2)c1C(=O)O
InChIInChI=1S/C29H27BrN4O6/c1-16-25(27(36)17-5-3-2-4-6-17)22(14-20-19-13-18(30)7-8-21(19)32-28(20)37)34(26(16)29(38)39)24(15-23(31)35)33-9-11-40-12-10-33/h2-8,13-14,24H,9-12,15H2,1H3,(H2,31,35)(H,32,37)(H,38,39)
InChIKeyODWOPIVEAOPCAH-UHFFFAOYSA-N
XLogP3.69
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (CID 67281863) is 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is Cc1c(C(=O)c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n(C(CC(N)=O)N2CCOCC2)c1C(=O)O.
What is the InChIKey of 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is ODWOPIVEAOPCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O6/c1-16-25(27(36)17-5-3-2-4-6-17)22(14-20-19-13-18(30)7-8-21(19)32-28(20)37)34(26(16)29(38)39)24(15-23(31)35)33-9-11-40-12-10-33/h2-8,13-14,24H,9-12,15H2,1H3,(H2,31,35)(H,32,37)(H,38,39).
What are the key properties of 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 607.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1-morpholin-4-yl-3-oxopropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67281863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).