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

C32H35ClF2N4O2 — CID 58967650

IUPAC1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12
InChIInChI=1S/C32H35ClF2N4O2/c1-41-30-12-3-9-25-26(32(40)36-20-23-7-2-8-24(34)19-23)22-39(31(25)30)16-6-14-37-13-5-15-38(18-17-37)21-27-28(33)10-4-11-29(27)35/h2-4,7-12,19,22H,5-6,13-18,20-21H2,1H3,(H,36,40)
InChIKeyREELZEXHMJLUSP-UHFFFAOYSA-N
MW581.11 g/mol
LogP6.11
Rot. Bonds10

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

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967650) has the molecular formula C32H35ClF2N4O2 and a molecular weight of 581.11 g/mol. Its IUPAC name is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967650
Molecular FormulaC32H35ClF2N4O2
Molecular Weight581.11 g/mol
Exact Mass580.24
IUPAC Name1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12
InChIInChI=1S/C32H35ClF2N4O2/c1-41-30-12-3-9-25-26(32(40)36-20-23-7-2-8-24(34)19-23)22-39(31(25)30)16-6-14-37-13-5-15-38(18-17-37)21-27-28(33)10-4-11-29(27)35/h2-4,7-12,19,22H,5-6,13-18,20-21H2,1H3,(H,36,40)
InChIKeyREELZEXHMJLUSP-UHFFFAOYSA-N
XLogP6.11
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.11
LogP ≤ 56.11
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]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967650) is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)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]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is REELZEXHMJLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N4O2/c1-41-30-12-3-9-25-26(32(40)36-20-23-7-2-8-24(34)19-23)22-39(31(25)30)16-6-14-37-13-5-15-38(18-17-37)21-27-28(33)10-4-11-29(27)35/h2-4,7-12,19,22H,5-6,13-18,20-21H2,1H3,(H,36,40).
What are the key properties of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 581.11 g/mol, XLogP of 6.11, 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]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).