N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide

C19H25ClN4O3 — CID 119044397

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESCOCCN1CCCN(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1=O
InChIInChI=1S/C19H25ClN4O3/c1-27-10-9-23-7-2-8-24(13-18(23)25)19(26)21-6-5-14-12-22-17-4-3-15(20)11-16(14)17/h3-4,11-12,22H,2,5-10,13H2,1H3,(H,21,26)
InChIKeyXBTGAMWUJXVUGF-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.25
Rot. Bonds6

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 119044397) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID119044397
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESCOCCN1CCCN(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1=O
InChIInChI=1S/C19H25ClN4O3/c1-27-10-9-23-7-2-8-24(13-18(23)25)19(26)21-6-5-14-12-22-17-4-3-15(20)11-16(14)17/h3-4,11-12,22H,2,5-10,13H2,1H3,(H,21,26)
InChIKeyXBTGAMWUJXVUGF-UHFFFAOYSA-N
XLogP2.25
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 99791562
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111508554
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenylpyrrolidine-1-carboxamide
CID 66831985
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53007954
methyl N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]carbamate
CID 71994383
6-chloro-N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569414
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 67974603
1-butyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 17082685
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131889099
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide (CID 119044397) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide is COCCN1CCCN(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1=O.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is XBTGAMWUJXVUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-27-10-9-23-7-2-8-24(13-18(23)25)19(26)21-6-5-14-12-22-17-4-3-15(20)11-16(14)17/h3-4,11-12,22H,2,5-10,13H2,1H3,(H,21,26).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119044397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).