1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C29H30ClFN8O3 — CID 176811296

About 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 176811296) has the molecular formula C29H30ClFN8O3 and a molecular weight of 593.06 g/mol. Its IUPAC name is 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 176811296
• Molecular Formula: C29H30ClFN8O3
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.21
• IUPAC Name: 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1cccc(N2CCN(C(=O)c3cc4c(Cl)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)n1
• InChI: InChI=1S/C29H30ClFN8O3/c1-42-25-6-2-5-24(34-25)36-12-14-37(15-13-36)29(41)23-17-21-22(30)16-20(27(31)28(21)33-23)19-4-3-9-38(18-19)26(40)7-10-39-11-8-32-35-39/h2,4-6,8,11,16-17,33H,3,7,9-10,12-15,18H2,1H3
• InChIKey: PDWBIZKFXAPWRA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 112.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 176811296) is 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cccc(N2CCN(C(=O)c3cc4c(Cl)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)n1.

What is the InChIKey of 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is PDWBIZKFXAPWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN8O3/c1-42-25-6-2-5-24(34-25)36-12-14-37(15-13-36)29(41)23-17-21-22(30)16-20(27(31)28(21)33-23)19-4-3-9-38(18-19)26(40)7-10-39-11-8-32-35-39/h2,4-6,8,11,16-17,33H,3,7,9-10,12-15,18H2,1H3.

What are the key properties of 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 593.06 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-chloro-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 176811296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).