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

C34H42N4O3 — CID 58968285

IUPAC7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3CCCN(CCOc4ccccc4)CC3)c12
InChIInChI=1S/C34H42N4O3/c1-27-11-6-7-12-28(27)25-35-34(39)31-26-38(33-30(31)15-8-16-32(33)40-2)20-10-19-36-17-9-18-37(22-21-36)23-24-41-29-13-4-3-5-14-29/h3-8,11-16,26H,9-10,17-25H2,1-2H3,(H,35,39)
InChIKeyGTFUBXMDEGQDOY-UHFFFAOYSA-N
MW554.74 g/mol
LogP5.37
Rot. Bonds12

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

7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide (PubChem CID 58968285) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide
PubChem CID58968285
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3CCCN(CCOc4ccccc4)CC3)c12
InChIInChI=1S/C34H42N4O3/c1-27-11-6-7-12-28(27)25-35-34(39)31-26-38(33-30(31)15-8-16-32(33)40-2)20-10-19-36-17-9-18-37(22-21-36)23-24-41-29-13-4-3-5-14-29/h3-8,11-16,26H,9-10,17-25H2,1-2H3,(H,35,39)
InChIKeyGTFUBXMDEGQDOY-UHFFFAOYSA-N
XLogP5.37
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide
CID 58967876
N-benzyl-7-ethyl-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-(3-phenoxypropyl)-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide;1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;N-[(3-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide;N-[(3-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide;N-[(3-methylphenyl)methyl]-1-[3-[4-(3-phenoxypropyl)-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 158024197
1-[1-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
CID 58968072
1-[3-[4-(3-chlorophenoxy)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58968192
[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
CID 58968527
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1S,4S)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
CID 69444839
1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
CID 161294384
1-[7-methoxy-1-[(2R)-2-methyl-5-[1-(2-phenoxyethyl)piperidin-4-yl]pentyl]indol-3-yl]ethanone
CID 143502489
1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967671
4-[2-(4-methoxyphenoxy)ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 33252826
1-[3-[5-(4-chlorophenoxy)pentyl-propylamino]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 163461256
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 8549824

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide?
The IUPAC name of 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide (CID 58968285) is 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide.
What is the SMILES notation for 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide?
The canonical SMILES for 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3CCCN(CCOc4ccccc4)CC3)c12.
What is the InChIKey of 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide?
The InChIKey is GTFUBXMDEGQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-27-11-6-7-12-28(27)25-35-34(39)31-26-38(33-30(31)15-8-16-32(33)40-2)20-10-19-36-17-9-18-37(22-21-36)23-24-41-29-13-4-3-5-14-29/h3-8,11-16,26H,9-10,17-25H2,1-2H3,(H,35,39).
What are the key properties of 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide?
7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58968285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).