N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C40H41ClN8O3 — CID 118618525

About N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118618525) has the molecular formula C40H41ClN8O3 and a molecular weight of 717.27 g/mol. Its IUPAC name is N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118618525
• Molecular Formula: C40H41ClN8O3
• Molecular Weight: 717.27 g/mol
• Exact Mass: 716.30
• IUPAC Name: N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccc(OCc5ccccn5)c(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C40H41ClN8O3/c1-7-37(50)44-31-23-32(36(51-6)24-34(31)48(4)21-20-47(2)3)46-40-43-19-17-30(45-40)38-28-13-8-9-14-33(28)49(5)39(38)26-15-16-35(29(41)22-26)52-25-27-12-10-11-18-42-27/h7-19,22-24H,1,20-21,25H2,2-6H3,(H,44,50)(H,43,45,46)
• InChIKey: NXIIQJWCWGYKBU-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.27
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118618525) is N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccc(OCc5ccccn5)c(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is NXIIQJWCWGYKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN8O3/c1-7-37(50)44-31-23-32(36(51-6)24-34(31)48(4)21-20-47(2)3)46-40-43-19-17-30(45-40)38-28-13-8-9-14-33(28)49(5)39(38)26-15-16-35(29(41)22-26)52-25-27-12-10-11-18-42-27/h7-19,22-24H,1,20-21,25H2,2-6H3,(H,44,50)(H,43,45,46).

What are the key properties of N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 717.27 g/mol, XLogP of 7.80, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118618525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).