(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine

C33H35N5S — CID 145249891

About (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145249891) has the molecular formula C33H35N5S and a molecular weight of 533.75 g/mol. Its IUPAC name is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145249891
• Molecular Formula: C33H35N5S
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.26
• IUPAC Name: (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)cccc4[nH]3)c2n1)CNCC1CCCC1
• InChI: InChI=1S/C33H35N5S/c1-4-22(19-34-20-23-9-6-7-10-23)17-24(5-2)27-14-15-29-32(36-27)33(38-37-29)30-18-26-25(11-8-12-28(26)35-30)31-16-13-21(3)39-31/h4-5,8,11-18,23,34-35H,1,6-7,9-10,19-20H2,2-3H3,(H,37,38)/b22-17+,24-5+
• InChIKey: HTZVPAZOMCYSOI-MYGFVEKFSA-N
• XLogP: 8.44
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145249891) is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)cccc4[nH]3)c2n1)CNCC1CCCC1.

What is the InChIKey of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is HTZVPAZOMCYSOI-MYGFVEKFSA-N. The full InChI is InChI=1S/C33H35N5S/c1-4-22(19-34-20-23-9-6-7-10-23)17-24(5-2)27-14-15-29-32(36-27)33(38-37-29)30-18-26-25(11-8-12-28(26)35-30)31-16-13-21(3)39-31/h4-5,8,11-18,23,34-35H,1,6-7,9-10,19-20H2,2-3H3,(H,37,38)/b22-17+,24-5+.

What are the key properties of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 533.75 g/mol, XLogP of 8.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145249891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).