3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C31H30N6O3 — CID 57059222

IUPAC3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
SMILESCn1ccnc1-c1ccc(/N=C(\c2ccc(CCN3CCCC3)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C31H30N6O3/c1-35-19-15-32-30(35)23-8-10-24(11-9-23)33-29(22-6-4-21(5-7-22)14-18-36-16-2-3-17-36)28-26-20-25(37(39)40)12-13-27(26)34-31(28)38/h4-13,15,19-20,28H,2-3,14,16-18H2,1H3,(H,34,38)/b33-29+
InChIKeyPPVSKCBGSABOGN-XPXRSFDGSA-N
MW534.62 g/mol
LogP5.49
Rot. Bonds8

About 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 57059222) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
PubChem CID57059222
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
SMILESCn1ccnc1-c1ccc(/N=C(\c2ccc(CCN3CCCC3)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C31H30N6O3/c1-35-19-15-32-30(35)23-8-10-24(11-9-23)33-29(22-6-4-21(5-7-22)14-18-36-16-2-3-17-36)28-26-20-25(37(39)40)12-13-27(26)34-31(28)38/h4-13,15,19-20,28H,2-3,14,16-18H2,1H3,(H,34,38)/b33-29+
InChIKeyPPVSKCBGSABOGN-XPXRSFDGSA-N
XLogP5.49
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57079815
3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57088229
5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 57042693
3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57160182
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 90941067
5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 57283055
3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57012933
5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57071582
3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 56981730
5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 57147635
5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57134613
5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57242911

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 57059222) is 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is Cn1ccnc1-c1ccc(/N=C(\c2ccc(CCN3CCCC3)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is PPVSKCBGSABOGN-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-35-19-15-32-30(35)23-8-10-24(11-9-23)33-29(22-6-4-21(5-7-22)14-18-36-16-2-3-17-36)28-26-20-25(37(39)40)12-13-27(26)34-31(28)38/h4-13,15,19-20,28H,2-3,14,16-18H2,1H3,(H,34,38)/b33-29+.
What are the key properties of 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 534.62 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 57059222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).