[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

C31H34ClN3O2 — CID 23641824

IUPAC[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCCN(Cc4ccccc4Cl)CC3)c12
InChIInChI=1S/C31H34ClN3O2/c1-37-29-15-7-13-26-27(31(36)24-10-3-2-4-11-24)23-35(30(26)29)19-9-17-33-16-8-18-34(21-20-33)22-25-12-5-6-14-28(25)32/h2-7,10-15,23H,8-9,16-22H2,1H3
InChIKeyHIUUTCGDTLSWNY-UHFFFAOYSA-N
MW516.09 g/mol
LogP6.13
Rot. Bonds9

About [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 23641824) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
PubChem CID23641824
Molecular FormulaC31H34ClN3O2
Molecular Weight516.09 g/mol
Exact Mass515.23
IUPAC Name[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCCN(Cc4ccccc4Cl)CC3)c12
InChIInChI=1S/C31H34ClN3O2/c1-37-29-15-7-13-26-27(31(36)24-10-3-2-4-11-24)23-35(30(26)29)19-9-17-33-16-8-18-34(21-20-33)22-25-12-5-6-14-28(25)32/h2-7,10-15,23H,8-9,16-22H2,1H3
InChIKeyHIUUTCGDTLSWNY-UHFFFAOYSA-N
XLogP6.13
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The IUPAC name of [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 23641824) is [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCCN(Cc4ccccc4Cl)CC3)c12.
What is the InChIKey of [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The InChIKey is HIUUTCGDTLSWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c1-37-29-15-7-13-26-27(31(36)24-10-3-2-4-11-24)23-35(30(26)29)19-9-17-33-16-8-18-34(21-20-33)22-25-12-5-6-14-28(25)32/h2-7,10-15,23H,8-9,16-22H2,1H3.
What are the key properties of [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
[1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 516.09 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is sourced from PubChem (CID 23641824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).