3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid

C29H28ClN3O3 — CID 91249524

IUPAC3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1
InChIInChI=1S/C29H28ClN3O3/c30-22-9-12-24-25(17-22)32-29(36)27(24)28(21-5-3-4-19(16-21)8-13-26(34)35)31-23-10-6-20(7-11-23)18-33-14-1-2-15-33/h3-7,9-12,16-17,27H,1-2,8,13-15,18H2,(H,32,36)(H,34,35)/b31-28+
InChIKeyFYCQRNVMNAITFM-CCFHIKDMSA-N
MW502.01 g/mol
LogP5.81
Rot. Bonds8

About 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid

3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 91249524) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid
PubChem CID91249524
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1
InChIInChI=1S/C29H28ClN3O3/c30-22-9-12-24-25(17-22)32-29(36)27(24)28(21-5-3-4-19(16-21)8-13-26(34)35)31-23-10-6-20(7-11-23)18-33-14-1-2-15-33/h3-7,9-12,16-17,27H,1-2,8,13-15,18H2,(H,32,36)(H,34,35)/b31-28+
InChIKeyFYCQRNVMNAITFM-CCFHIKDMSA-N
XLogP5.81
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[N-[4-(azetidin-1-ylmethyl)phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 90817465
3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one
CID 90769128
3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 90920074
6-chloro-3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90849989
N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide
CID 90733148
2-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N,N-dimethylacetamide
CID 91148036
3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 91214429
6-chloro-3-[N-(4-iodophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91458345
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide
CID 123594038
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90691181
ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307

Frequently Asked Questions

What is the IUPAC name of 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid (CID 91249524) is 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid is O=C(O)CCc1cccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid?
The InChIKey is FYCQRNVMNAITFM-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c30-22-9-12-24-25(17-22)32-29(36)27(24)28(21-5-3-4-19(16-21)8-13-26(34)35)31-23-10-6-20(7-11-23)18-33-14-1-2-15-33/h3-7,9-12,16-17,27H,1-2,8,13-15,18H2,(H,32,36)(H,34,35)/b31-28+.
What are the key properties of 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid?
3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 502.01 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91249524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).