N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

C34H39Cl2FN4O2 — CID 58968203

IUPACN-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C34H39Cl2FN4O2/c1-24(2)43-32-7-3-6-28-29(34(42)38-21-26-10-13-30(35)31(36)20-26)23-41(33(28)32)17-5-15-39-14-4-16-40(19-18-39)22-25-8-11-27(37)12-9-25/h3,6-13,20,23-24H,4-5,14-19,21-22H2,1-2H3,(H,38,42)
InChIKeyAXQNKYHLFZOTPI-UHFFFAOYSA-N
MW625.62 g/mol
LogP7.40
Rot. Bonds11

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968203) has the molecular formula C34H39Cl2FN4O2 and a molecular weight of 625.62 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968203
Molecular FormulaC34H39Cl2FN4O2
Molecular Weight625.62 g/mol
Exact Mass624.24
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C34H39Cl2FN4O2/c1-24(2)43-32-7-3-6-28-29(34(42)38-21-26-10-13-30(35)31(36)20-26)23-41(33(28)32)17-5-15-39-14-4-16-40(19-18-39)22-25-8-11-27(37)12-9-25/h3,6-13,20,23-24H,4-5,14-19,21-22H2,1-2H3,(H,38,42)
InChIKeyAXQNKYHLFZOTPI-UHFFFAOYSA-N
XLogP7.40
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968203) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is AXQNKYHLFZOTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2FN4O2/c1-24(2)43-32-7-3-6-28-29(34(42)38-21-26-10-13-30(35)31(36)20-26)23-41(33(28)32)17-5-15-39-14-4-16-40(19-18-39)22-25-8-11-27(37)12-9-25/h3,6-13,20,23-24H,4-5,14-19,21-22H2,1-2H3,(H,38,42).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 625.62 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).