(3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one

C24H21N5O — CID 168873420

IUPAC(3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one
SMILESCC(C)Cn1c2ccccc2c2cc(/C=N/N=C3\C(=O)Nc4ccccc43)ncc21
InChIInChI=1S/C24H21N5O/c1-15(2)14-29-21-10-6-4-7-17(21)19-11-16(25-13-22(19)29)12-26-28-23-18-8-3-5-9-20(18)27-24(23)30/h3-13,15H,14H2,1-2H3,(H,27,28,30)/b26-12+
InChIKeyVMDKWXMSBJSTNX-RPPGKUMJSA-N
MW395.47 g/mol
LogP4.62
Rot. Bonds4

About (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one

(3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one (PubChem CID 168873420) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one
PubChem CID168873420
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name(3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one
SMILESCC(C)Cn1c2ccccc2c2cc(/C=N/N=C3\C(=O)Nc4ccccc43)ncc21
InChIInChI=1S/C24H21N5O/c1-15(2)14-29-21-10-6-4-7-17(21)19-11-16(25-13-22(19)29)12-26-28-23-18-8-3-5-9-20(18)27-24(23)30/h3-13,15H,14H2,1-2H3,(H,27,28,30)/b26-12+
InChIKeyVMDKWXMSBJSTNX-RPPGKUMJSA-N
XLogP4.62
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one
CID 175422623
(3Z)-3-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one
CID 135591329
3-[(E)-(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one
CID 175422602
(3Z)-3-[(E)-[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-1H-indol-2-one
CID 162787009
(3Z)-3-[(4-ethoxyphenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135823201
(3Z)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135763283
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135674247
(3Z)-3-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1H-indol-2-one
CID 135411606
(3Z)-3-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135425137
3-[(2-fluorophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135537355
3-[(4-bromophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135521060
(3E)-3-[(E)-quinolin-6-ylmethylidenehydrazinylidene]-1H-indol-2-one
CID 135676256

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one (CID 168873420) is (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one is CC(C)Cn1c2ccccc2c2cc(/C=N/N=C3\C(=O)Nc4ccccc43)ncc21.
What is the InChIKey of (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one?
The InChIKey is VMDKWXMSBJSTNX-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H21N5O/c1-15(2)14-29-21-10-6-4-7-17(21)19-11-16(25-13-22(19)29)12-26-28-23-18-8-3-5-9-20(18)27-24(23)30/h3-13,15H,14H2,1-2H3,(H,27,28,30)/b26-12+.
What are the key properties of (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one?
(3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one has a molecular weight of 395.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]methylidenehydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 168873420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).