N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C37H35N5O6 — CID 163249163

About N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 163249163) has the molecular formula C37H35N5O6 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 163249163
• Molecular Formula: C37H35N5O6
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.26
• IUPAC Name: N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: CCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C37H35N5O6/c1-4-42(22-24-11-14-29-25(17-24)21-38-41-29)16-15-23-9-12-26(13-10-23)39-36(44)28-18-33(46-2)34(47-3)19-30(28)40-37(45)35-20-31(43)27-7-5-6-8-32(27)48-35/h5-14,17-21H,4,15-16,22H2,1-3H3,(H,38,41)(H,39,44)(H,40,45)
• InChIKey: RCZJETDEVIDUMZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 138.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 163249163) is N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is CCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc2[nH]ncc2c1.

What is the InChIKey of N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is RCZJETDEVIDUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O6/c1-4-42(22-24-11-14-29-25(17-24)21-38-41-29)16-15-23-9-12-26(13-10-23)39-36(44)28-18-33(46-2)34(47-3)19-30(28)40-37(45)35-20-31(43)27-7-5-6-8-32(27)48-35/h5-14,17-21H,4,15-16,22H2,1-3H3,(H,38,41)(H,39,44)(H,40,45).

What are the key properties of N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163249163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).