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

C32H36ClN3O3 — CID 58967968

IUPAC1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCC(Oc4ccccc4Cl)CC3)c12
InChIInChI=1S/C32H36ClN3O3/c1-23-8-5-9-24(20-23)21-34-32(37)27-22-36(31-26(27)10-6-13-30(31)38-2)17-7-16-35-18-14-25(15-19-35)39-29-12-4-3-11-28(29)33/h3-6,8-13,20,22,25H,7,14-19,21H2,1-2H3,(H,34,37)
InChIKeyKQCRYQQGZWRXBJ-UHFFFAOYSA-N
MW546.11 g/mol
LogP6.48
Rot. Bonds10

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

1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967968) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967968
Molecular FormulaC32H36ClN3O3
Molecular Weight546.11 g/mol
Exact Mass545.24
IUPAC Name1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCC(Oc4ccccc4Cl)CC3)c12
InChIInChI=1S/C32H36ClN3O3/c1-23-8-5-9-24(20-23)21-34-32(37)27-22-36(31-26(27)10-6-13-30(31)38-2)17-7-16-35-18-14-25(15-19-35)39-29-12-4-3-11-28(29)33/h3-6,8-13,20,22,25H,7,14-19,21H2,1-2H3,(H,34,37)
InChIKeyKQCRYQQGZWRXBJ-UHFFFAOYSA-N
XLogP6.48
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967968) is 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCC(Oc4ccccc4Cl)CC3)c12.
What is the InChIKey of 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is KQCRYQQGZWRXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-23-8-5-9-24(20-23)21-34-32(37)27-22-36(31-26(27)10-6-13-30(31)38-2)17-7-16-35-18-14-25(15-19-35)39-29-12-4-3-11-28(29)33/h3-6,8-13,20,22,25H,7,14-19,21H2,1-2H3,(H,34,37).
What are the key properties of 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 546.11 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).