3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one

C27H28ClN5O3 — CID 169185638

About 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one

3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 169185638) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one
• PubChem CID: 169185638
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccnc3ccc(OCCN(C)C)nc23)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C27H28ClN5O3/c1-33(2)14-15-36-22-11-10-19-24(32-22)16(12-13-29-19)25-26(23-18(30-25)7-5-9-21(23)34)31-20-8-4-6-17(28)27(20)35-3/h4,6,8,10-13,30-31H,5,7,9,14-15H2,1-3H3
• InChIKey: IKYVXKOIBNTDNY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one (CID 169185638) is 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one is COc1c(Cl)cccc1Nc1c(-c2ccnc3ccc(OCCN(C)C)nc23)[nH]c2c1C(=O)CCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one?

The InChIKey is IKYVXKOIBNTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-33(2)14-15-36-22-11-10-19-24(32-22)16(12-13-29-19)25-26(23-18(30-25)7-5-9-21(23)34)31-20-8-4-6-17(28)27(20)35-3/h4,6,8,10-13,30-31H,5,7,9,14-15H2,1-3H3.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one?

3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 506.01 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 169185638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).