(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid

C25H31N3O4 — CID 154914291

IUPAC(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCCOc1cccc(C(=O)N2CCCN(CCc3c[nH]c4ccccc34)CC2)c1.O=CO
InChIInChI=1S/C24H29N3O2.CH2O2/c1-2-29-21-8-5-7-19(17-21)24(28)27-13-6-12-26(15-16-27)14-11-20-18-25-23-10-4-3-9-22(20)23;2-1-3/h3-5,7-10,17-18,25H,2,6,11-16H2,1H3;1H,(H,2,3)
InChIKeyNVXGAZSBPQWDJW-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.66
Rot. Bonds6

About (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid

(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154914291) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154914291
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCCOc1cccc(C(=O)N2CCCN(CCc3c[nH]c4ccccc34)CC2)c1.O=CO
InChIInChI=1S/C24H29N3O2.CH2O2/c1-2-29-21-8-5-7-19(17-21)24(28)27-13-6-12-26(15-16-27)14-11-20-18-25-23-10-4-3-9-22(20)23;2-1-3/h3-5,7-10,17-18,25H,2,6,11-16H2,1H3;1H,(H,2,3)
InChIKeyNVXGAZSBPQWDJW-UHFFFAOYSA-N
XLogP3.66
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid with MolForge

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Related Compounds

[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
N-(3-acetylphenyl)-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 113109787
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
[4-[2-(1H-indol-4-yl)ethyl]piperazin-1-yl]-phenylmethanone
CID 174436559
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
N-cyclohexyl-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110412461

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid (CID 154914291) is (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid is CCOc1cccc(C(=O)N2CCCN(CCc3c[nH]c4ccccc34)CC2)c1.O=CO.
What is the InChIKey of (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is NVXGAZSBPQWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.CH2O2/c1-2-29-21-8-5-7-19(17-21)24(28)27-13-6-12-26(15-16-27)14-11-20-18-25-23-10-4-3-9-22(20)23;2-1-3/h3-5,7-10,17-18,25H,2,6,11-16H2,1H3;1H,(H,2,3).
What are the key properties of (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 437.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154914291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).