N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide

C33H38FN3O3 — CID 58967965

IUPACN-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCC(CCOc4ccccc4)CC3)c12
InChIInChI=1S/C33H38FN3O3/c1-39-31-13-6-12-29-30(33(38)35-23-26-8-5-9-27(34)22-26)24-37(32(29)31)18-7-17-36-19-14-25(15-20-36)16-21-40-28-10-3-2-4-11-28/h2-6,8-13,22,24-25H,7,14-21,23H2,1H3,(H,35,38)
InChIKeyFUYZICNHVSMTPN-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.29
Rot. Bonds12

About N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide

N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide (PubChem CID 58967965) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide
PubChem CID58967965
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC NameN-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCC(CCOc4ccccc4)CC3)c12
InChIInChI=1S/C33H38FN3O3/c1-39-31-13-6-12-29-30(33(38)35-23-26-8-5-9-27(34)22-26)24-37(32(29)31)18-7-17-36-19-14-25(15-20-36)16-21-40-28-10-3-2-4-11-28/h2-6,8-13,22,24-25H,7,14-21,23H2,1H3,(H,35,38)
InChIKeyFUYZICNHVSMTPN-UHFFFAOYSA-N
XLogP6.29
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide (CID 58967965) is N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCC(CCOc4ccccc4)CC3)c12.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide?
The InChIKey is FUYZICNHVSMTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-39-31-13-6-12-29-30(33(38)35-23-26-8-5-9-27(34)22-26)24-37(32(29)31)18-7-17-36-19-14-25(15-20-36)16-21-40-28-10-3-2-4-11-28/h2-6,8-13,22,24-25H,7,14-21,23H2,1H3,(H,35,38).
What are the key properties of N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide?
N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-7-methoxy-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58967965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).