Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C₄₂H₅₀FN₅O₄ — CID 176811483

About Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176811483) has the molecular formula C₄₂H₅₀FN₅O₄ and a molecular weight of 707.89 g/mol. Its IUPAC name is tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 176811483
• Molecular Formula: C₄₂H₅₀FN₅O₄
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.38
• IUPAC Name: tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
• InChI: InChI=1S/C42H50FN5O4/c1-7-35-33(14-10-27(2)44-35)34-22-31(40(49)46-19-17-45(18-20-46)36-15-13-32(43)24-38(36)51-6)21-30-23-37(48(39(30)34)25-28-11-12-28)29-9-8-16-47(26-29)41(50)52-42(3,4)5/h9-10,13-15,21-24,28H,7-8,11-12,16-20,25-26H2,1-6H3
• InChIKey: UQIZIPSRECJFKM-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.89
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176811483) is tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12.

What is the InChIKey of Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is UQIZIPSRECJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN5O4/c1-7-35-33(14-10-27(2)44-35)34-22-31(40(49)46-19-17-45(18-20-46)36-15-13-32(43)24-38(36)51-6)21-30-23-37(48(39(30)34)25-28-11-12-28)29-9-8-16-47(26-29)41(50)52-42(3,4)5/h9-10,13-15,21-24,28H,7-8,11-12,16-20,25-26H2,1-6H3.

What are the key properties of Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 707.89 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176811483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176811483 — identifiers, structure, computed properties (public domain)

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