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

C31H34BrN5O4 — CID 67281002

IUPAC1-[3-amino-1-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(CC(N)=O)N1CCN(C)CC1
InChIInChI=1S/C31H34BrN5O4/c1-18(2)29-28(31(40)41)27(19-7-5-4-6-8-19)24(16-22-21-15-20(32)9-10-23(21)34-30(22)39)37(29)26(17-25(33)38)36-13-11-35(3)12-14-36/h4-10,15-16,18,26H,11-14,17H2,1-3H3,(H2,33,38)(H,34,39)(H,40,41)
InChIKeyIMPYOQPVHZJLTA-UHFFFAOYSA-N
MW620.55 g/mol
LogP4.85
Rot. Bonds8

About 1-[3-amino-1-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 67281002) has the molecular formula C31H34BrN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is 1-[3-amino-1-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID67281002
Molecular FormulaC31H34BrN5O4
Molecular Weight620.55 g/mol
Exact Mass619.18
IUPAC Name1-[3-amino-1-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(CC(N)=O)N1CCN(C)CC1
InChIInChI=1S/C31H34BrN5O4/c1-18(2)29-28(31(40)41)27(19-7-5-4-6-8-19)24(16-22-21-15-20(32)9-10-23(21)34-30(22)39)37(29)26(17-25(33)38)36-13-11-35(3)12-14-36/h4-10,15-16,18,26H,11-14,17H2,1-3H3,(H2,33,38)(H,34,39)(H,40,41)
InChIKeyIMPYOQPVHZJLTA-UHFFFAOYSA-N
XLogP4.85
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (CID 67281002) is 1-[3-amino-1-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(CC(N)=O)N1CCN(C)CC1.
What is the InChIKey of 1-[3-amino-1-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is IMPYOQPVHZJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN5O4/c1-18(2)29-28(31(40)41)27(19-7-5-4-6-8-19)24(16-22-21-15-20(32)9-10-23(21)34-30(22)39)37(29)26(17-25(33)38)36-13-11-35(3)12-14-36/h4-10,15-16,18,26H,11-14,17H2,1-3H3,(H2,33,38)(H,34,39)(H,40,41).
What are the key properties of 1-[3-amino-1-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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 620.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(4-methylpiperazin-1-yl)-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 67281002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).