N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C34H37N5O3S — CID 18451006

About N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451006) has the molecular formula C34H37N5O3S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 18451006
• Molecular Formula: C34H37N5O3S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.26
• IUPAC Name: N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C/CN4CCC(CCO)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C34H37N5O3S/c1-38-28-8-4-3-6-24(28)18-29(38)34(41)37-27-10-9-23(19-30(27)42-2)26-21-43-32-25(20-36-33(35)31(26)32)7-5-14-39-15-11-22(12-16-39)13-17-40/h3-10,18-22,40H,11-17H2,1-2H3,(H2,35,36)(H,37,41)/b7-5+
• InChIKey: NRONYIPPCORJQL-FNORWQNLSA-N
• XLogP: 6.41
• TPSA: 105.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451006) is N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CN4CCC(CCO)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is NRONYIPPCORJQL-FNORWQNLSA-N. The full InChI is InChI=1S/C34H37N5O3S/c1-38-28-8-4-3-6-24(28)18-29(38)34(41)37-27-10-9-23(19-30(27)42-2)26-21-43-32-25(20-36-33(35)31(26)32)7-5-14-39-15-11-22(12-16-39)13-17-40/h3-10,18-22,40H,11-17H2,1-2H3,(H2,35,36)(H,37,41)/b7-5+.

What are the key properties of N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).