1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C33H38ClFN4O2 — CID 58967651

IUPAC1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12
InChIInChI=1S/C33H38ClFN4O2/c1-24-8-3-9-25(20-24)21-36-33(40)27-23-39(32-26(27)10-4-13-31(32)41-2)17-7-15-37-14-6-16-38(19-18-37)22-28-29(34)11-5-12-30(28)35/h3-5,8-13,20,23H,6-7,14-19,21-22H2,1-2H3,(H,36,40)
InChIKeyCKBDDFZJVMACKR-UHFFFAOYSA-N
MW577.14 g/mol
LogP6.28
Rot. Bonds10

About 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967651) has the molecular formula C33H38ClFN4O2 and a molecular weight of 577.14 g/mol. Its IUPAC name is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967651
Molecular FormulaC33H38ClFN4O2
Molecular Weight577.14 g/mol
Exact Mass576.27
IUPAC Name1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12
InChIInChI=1S/C33H38ClFN4O2/c1-24-8-3-9-25(20-24)21-36-33(40)27-23-39(32-26(27)10-4-13-31(32)41-2)17-7-15-37-14-6-16-38(19-18-37)22-28-29(34)11-5-12-30(28)35/h3-5,8-13,20,23H,6-7,14-19,21-22H2,1-2H3,(H,36,40)
InChIKeyCKBDDFZJVMACKR-UHFFFAOYSA-N
XLogP6.28
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.14
LogP ≤ 56.28
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-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967651) is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12.
What is the InChIKey of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is CKBDDFZJVMACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN4O2/c1-24-8-3-9-25(20-24)21-36-33(40)27-23-39(32-26(27)10-4-13-31(32)41-2)17-7-15-37-14-6-16-38(19-18-37)22-28-29(34)11-5-12-30(28)35/h3-5,8-13,20,23H,6-7,14-19,21-22H2,1-2H3,(H,36,40).
What are the key properties of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 577.14 g/mol, XLogP of 6.28, 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-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).