[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone

C33H40FN5O — CID 176811547

About [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone

[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 176811547) has the molecular formula C33H40FN5O and a molecular weight of 541.72 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone
• PubChem CID: 176811547
• Molecular Formula: C33H40FN5O
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.32
• IUPAC Name: [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone
• SMILES: CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(C3CC3)CC2)cc2c(F)c(C3=CCCNC3)n(CC3CC3)c12
• InChI: InChI=1S/C33H40FN5O/c1-3-29-26(11-6-21(2)36-29)27-17-24(33(40)38-15-13-37(14-16-38)25-9-10-25)18-28-30(34)31(23-5-4-12-35-19-23)39(32(27)28)20-22-7-8-22/h5-6,11,17-18,22,25,35H,3-4,7-10,12-16,19-20H2,1-2H3
• InChIKey: XQKPUXYMSDEXMA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

The IUPAC name of [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 176811547) is [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone.

What is the SMILES notation for [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

The canonical SMILES for [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(C3CC3)CC2)cc2c(F)c(C3=CCCNC3)n(CC3CC3)c12.

What is the InChIKey of [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

The InChIKey is XQKPUXYMSDEXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O/c1-3-29-26(11-6-21(2)36-29)27-17-24(33(40)38-15-13-37(14-16-38)25-9-10-25)18-28-30(34)31(23-5-4-12-35-19-23)39(32(27)28)20-22-7-8-22/h5-6,11,17-18,22,25,35H,3-4,7-10,12-16,19-20H2,1-2H3.

What are the key properties of [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 541.72 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 176811547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).