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

C33H39FN4O2 — CID 58967591

IUPAC1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C33H39FN4O2/c1-25-8-3-4-9-27(25)22-35-33(39)30-24-38(32-29(30)10-5-11-31(32)40-2)19-7-17-36-16-6-18-37(21-20-36)23-26-12-14-28(34)15-13-26/h3-5,8-15,24H,6-7,16-23H2,1-2H3,(H,35,39)
InChIKeyVQRUJDPDLLTTNY-UHFFFAOYSA-N
MW542.70 g/mol
LogP5.63
Rot. Bonds10

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

1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967591) has the molecular formula C33H39FN4O2 and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967591
Molecular FormulaC33H39FN4O2
Molecular Weight542.70 g/mol
Exact Mass542.31
IUPAC Name1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C33H39FN4O2/c1-25-8-3-4-9-27(25)22-35-33(39)30-24-38(32-29(30)10-5-11-31(32)40-2)19-7-17-36-16-6-18-37(21-20-36)23-26-12-14-28(34)15-13-26/h3-5,8-15,24H,6-7,16-23H2,1-2H3,(H,35,39)
InChIKeyVQRUJDPDLLTTNY-UHFFFAOYSA-N
XLogP5.63
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (CID 58967591) is 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12.
What is the InChIKey of 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is VQRUJDPDLLTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O2/c1-25-8-3-4-9-27(25)22-35-33(39)30-24-38(32-29(30)10-5-11-31(32)40-2)19-7-17-36-16-6-18-37(21-20-36)23-26-12-14-28(34)15-13-26/h3-5,8-15,24H,6-7,16-23H2,1-2H3,(H,35,39).
What are the key properties of 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).