(2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone

C29H27N5O3 — CID 4615012

IUPAC(2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone
SMILESCc1cc2ccccn2c1C(=O)c1ccc(NN=CC=C2N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27N5O3/c1-19-17-21-9-7-8-16-33(21)27(19)28(35)20-12-13-23(25(18-20)34(36)37)31-30-15-14-26-29(2,3)22-10-5-6-11-24(22)32(26)4/h5-18,31H,1-4H3
InChIKeyYVQWPCCWBRNZMN-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.10
Rot. Bonds6

About (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone

(2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone (PubChem CID 4615012) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone.

Molecular Properties

Compound Name(2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone
PubChem CID4615012
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone
SMILESCc1cc2ccccn2c1C(=O)c1ccc(NN=CC=C2N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27N5O3/c1-19-17-21-9-7-8-16-33(21)27(19)28(35)20-12-13-23(25(18-20)34(36)37)31-30-15-14-26-29(2,3)22-10-5-6-11-24(22)32(26)4/h5-18,31H,1-4H3
InChIKeyYVQWPCCWBRNZMN-UHFFFAOYSA-N
XLogP6.10
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone?
The IUPAC name of (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone (CID 4615012) is (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone.
What is the SMILES notation for (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone?
The canonical SMILES for (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone is Cc1cc2ccccn2c1C(=O)c1ccc(NN=CC=C2N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone?
The InChIKey is YVQWPCCWBRNZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-19-17-21-9-7-8-16-33(21)27(19)28(35)20-12-13-23(25(18-20)34(36)37)31-30-15-14-26-29(2,3)22-10-5-6-11-24(22)32(26)4/h5-18,31H,1-4H3.
What are the key properties of (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone?
(2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone has a molecular weight of 493.57 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylindolizin-3-yl)-[3-nitro-4-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]phenyl]methanone is sourced from PubChem (CID 4615012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).