1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C37H41ClN4O3 — CID 58967542

IUPAC1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C37H41ClN4O3/c1-27-8-5-9-28(24-27)25-39-37(43)32-26-42(36-31(32)12-6-13-35(36)44-2)17-7-16-40-18-20-41(21-19-40)22-23-45-34-15-14-33(38)29-10-3-4-11-30(29)34/h3-6,8-15,24,26H,7,16-23,25H2,1-2H3,(H,39,43)
InChIKeyIYCGQOHKTOUWLV-UHFFFAOYSA-N
MW625.21 g/mol
LogP6.78
Rot. Bonds12

About 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967542) has the molecular formula C37H41ClN4O3 and a molecular weight of 625.21 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967542
Molecular FormulaC37H41ClN4O3
Molecular Weight625.21 g/mol
Exact Mass624.29
IUPAC Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C37H41ClN4O3/c1-27-8-5-9-28(24-27)25-39-37(43)32-26-42(36-31(32)12-6-13-35(36)44-2)17-7-16-40-18-20-41(21-19-40)22-23-45-34-15-14-33(38)29-10-3-4-11-30(29)34/h3-6,8-15,24,26H,7,16-23,25H2,1-2H3,(H,39,43)
InChIKeyIYCGQOHKTOUWLV-UHFFFAOYSA-N
XLogP6.78
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.21
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967542) is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12.
What is the InChIKey of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is IYCGQOHKTOUWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4O3/c1-27-8-5-9-28(24-27)25-39-37(43)32-26-42(36-31(32)12-6-13-35(36)44-2)17-7-16-40-18-20-41(21-19-40)22-23-45-34-15-14-33(38)29-10-3-4-11-30(29)34/h3-6,8-15,24,26H,7,16-23,25H2,1-2H3,(H,39,43).
What are the key properties of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 625.21 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).