N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

About N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 24889636) has the molecular formula C28H32ClFN4O2 and a molecular weight of 511.04 g/mol. Its IUPAC name is N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name	N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID	24889636
Molecular Formula	C28H32ClFN4O2
Molecular Weight	511.04 g/mol
Exact Mass	510.22
IUPAC Name	N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILES	CC(=O)N(C)C1CCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(F)cccc3Cl)CC2)C1
InChI	InChI=1S/C28H32ClFN4O2/c1-18(35)32(2)20-12-15-34(16-20)28(36)27-22(21-6-3-4-9-25(21)31-27)17-33-13-10-19(11-14-33)26-23(29)7-5-8-24(26)30/h3-9,19-20,31H,10-17H2,1-2H3
InChIKey	HDXCWERXQIWOIO-UHFFFAOYSA-N
XLogP	5.03
TPSA	59.65 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 24889636) is N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(F)cccc3Cl)CC2)C1.

What is the InChIKey of N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is HDXCWERXQIWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O2/c1-18(35)32(2)20-12-15-34(16-20)28(36)27-22(21-6-3-4-9-25(21)31-27)17-33-13-10-19(11-14-33)26-23(29)7-5-8-24(26)30/h3-9,19-20,31H,10-17H2,1-2H3.

What are the key properties of N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 511.04 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 24889636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).