N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide

C33H37Cl2FN4O3 — CID 58967595

IUPACN-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(CCOc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C33H37Cl2FN4O3/c1-42-31-6-2-5-27-28(33(41)37-22-24-7-12-29(34)30(35)21-24)23-40(32(27)31)16-4-15-38-13-3-14-39(18-17-38)19-20-43-26-10-8-25(36)9-11-26/h2,5-12,21,23H,3-4,13-20,22H2,1H3,(H,37,41)
InChIKeyWRAFEDPBDUHIMP-UHFFFAOYSA-N
MW627.59 g/mol
LogP6.50
Rot. Bonds12

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967595) has the molecular formula C33H37Cl2FN4O3 and a molecular weight of 627.59 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide
PubChem CID58967595
Molecular FormulaC33H37Cl2FN4O3
Molecular Weight627.59 g/mol
Exact Mass626.22
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(CCOc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C33H37Cl2FN4O3/c1-42-31-6-2-5-27-28(33(41)37-22-24-7-12-29(34)30(35)21-24)23-40(32(27)31)16-4-15-38-13-3-14-39(18-17-38)19-20-43-26-10-8-25(36)9-11-26/h2,5-12,21,23H,3-4,13-20,22H2,1H3,(H,37,41)
InChIKeyWRAFEDPBDUHIMP-UHFFFAOYSA-N
XLogP6.50
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide (CID 58967595) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(CCOc4ccc(F)cc4)CC3)c12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide?
The InChIKey is WRAFEDPBDUHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2FN4O3/c1-42-31-6-2-5-27-28(33(41)37-22-24-7-12-29(34)30(35)21-24)23-40(32(27)31)16-4-15-38-13-3-14-39(18-17-38)19-20-43-26-10-8-25(36)9-11-26/h2,5-12,21,23H,3-4,13-20,22H2,1H3,(H,37,41).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide has a molecular weight of 627.59 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).