(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine

C33H29N5S — CID 137087732

IUPAC(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2c1)CNCc1ccccc1
InChIInChI=1S/C33H29N5S/c1-3-22(18-34-19-23-9-6-5-7-10-23)15-24(4-2)25-12-13-29-27(16-25)33(38-37-29)30-17-26-28(32-11-8-14-39-32)20-35-21-31(26)36-30/h3-17,20-21,34,36H,1,18-19H2,2H3,(H,37,38)/b22-15+,24-4+
InChIKeyRMGZBYNDOGVHMI-CECJFSIRSA-N
MW527.70 g/mol
LogP8.14
Rot. Bonds9

About (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine (PubChem CID 137087732) has the molecular formula C33H29N5S and a molecular weight of 527.70 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine
PubChem CID137087732
Molecular FormulaC33H29N5S
Molecular Weight527.70 g/mol
Exact Mass527.21
IUPAC Name(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2c1)CNCc1ccccc1
InChIInChI=1S/C33H29N5S/c1-3-22(18-34-19-23-9-6-5-7-10-23)15-24(4-2)25-12-13-29-27(16-25)33(38-37-29)30-17-26-28(32-11-8-14-39-32)20-35-21-31(26)36-30/h3-17,20-21,34,36H,1,18-19H2,2H3,(H,37,38)/b22-15+,24-4+
InChIKeyRMGZBYNDOGVHMI-CECJFSIRSA-N
XLogP8.14
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine?
The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine (CID 137087732) is (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine.
What is the SMILES notation for (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine?
The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2c1)CNCc1ccccc1.
What is the InChIKey of (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine?
The InChIKey is RMGZBYNDOGVHMI-CECJFSIRSA-N. The full InChI is InChI=1S/C33H29N5S/c1-3-22(18-34-19-23-9-6-5-7-10-23)15-24(4-2)25-12-13-29-27(16-25)33(38-37-29)30-17-26-28(32-11-8-14-39-32)20-35-21-31(26)36-30/h3-17,20-21,34,36H,1,18-19H2,2H3,(H,37,38)/b22-15+,24-4+.
What are the key properties of (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine?
(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 527.70 g/mol, XLogP of 8.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 137087732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).