(4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone

C29H34FN3O2 — CID 123703831

IUPAC(4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
SMILESCc1ccc2cc(C(=O)N3CCCC3CCN3CCC(C(=O)C4=CC=C(F)CC=C4)CC3)[nH]c2c1
InChIInChI=1S/C29H34FN3O2/c1-20-7-8-23-19-27(31-26(23)18-20)29(35)33-14-3-6-25(33)13-17-32-15-11-22(12-16-32)28(34)21-4-2-5-24(30)10-9-21/h2,4,7-10,18-19,22,25,31H,3,5-6,11-17H2,1H3
InChIKeyKUOHMJMSPFMYGM-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.49
Rot. Bonds6

About (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone

(4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 123703831) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
PubChem CID123703831
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name(4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
SMILESCc1ccc2cc(C(=O)N3CCCC3CCN3CCC(C(=O)C4=CC=C(F)CC=C4)CC3)[nH]c2c1
InChIInChI=1S/C29H34FN3O2/c1-20-7-8-23-19-27(31-26(23)18-20)29(35)33-14-3-6-25(33)13-17-32-15-11-22(12-16-32)28(34)21-4-2-5-24(30)10-9-21/h2,4,7-10,18-19,22,25,31H,3,5-6,11-17H2,1H3
InChIKeyKUOHMJMSPFMYGM-UHFFFAOYSA-N
XLogP5.49
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone (CID 123703831) is (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone is Cc1ccc2cc(C(=O)N3CCCC3CCN3CCC(C(=O)C4=CC=C(F)CC=C4)CC3)[nH]c2c1.
What is the InChIKey of (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is KUOHMJMSPFMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-20-7-8-23-19-27(31-26(23)18-20)29(35)33-14-3-6-25(33)13-17-32-15-11-22(12-16-32)28(34)21-4-2-5-24(30)10-9-21/h2,4,7-10,18-19,22,25,31H,3,5-6,11-17H2,1H3.
What are the key properties of (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
(4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 475.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohepta-1,3,6-trien-1-yl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 123703831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).