2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide

C28H30ClFN4O3 — CID 69183773

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide
SMILESNC(=O)Cn1c(C(=O)N2C[C@@H]3C[C@H]2CO3)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C28H30ClFN4O3/c29-22-5-3-6-23(30)26(22)17-8-10-32(11-9-17)14-21-20-4-1-2-7-24(20)34(15-25(31)35)27(21)28(36)33-13-19-12-18(33)16-37-19/h1-7,17-19H,8-16H2,(H2,31,35)/t18-,19-/m0/s1
InChIKeyGDXOWWZJLKECGQ-OALUTQOASA-N
MW525.02 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide (PubChem CID 69183773) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide
PubChem CID69183773
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide
SMILESNC(=O)Cn1c(C(=O)N2C[C@@H]3C[C@H]2CO3)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C28H30ClFN4O3/c29-22-5-3-6-23(30)26(22)17-8-10-32(11-9-17)14-21-20-4-1-2-7-24(20)34(15-25(31)35)27(21)28(36)33-13-19-12-18(33)16-37-19/h1-7,17-19H,8-16H2,(H2,31,35)/t18-,19-/m0/s1
InChIKeyGDXOWWZJLKECGQ-OALUTQOASA-N
XLogP3.91
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide (CID 69183773) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide is NC(=O)Cn1c(C(=O)N2C[C@@H]3C[C@H]2CO3)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide?
The InChIKey is GDXOWWZJLKECGQ-OALUTQOASA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c29-22-5-3-6-23(30)26(22)17-8-10-32(11-9-17)14-21-20-4-1-2-7-24(20)34(15-25(31)35)27(21)28(36)33-13-19-12-18(33)16-37-19/h1-7,17-19H,8-16H2,(H2,31,35)/t18-,19-/m0/s1.
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide has a molecular weight of 525.02 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide is sourced from PubChem (CID 69183773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).