N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide

C27H34N4O2 — CID 3899803

IUPACN-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCN(CC)CCCNC(=O)C(C)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C27H34N4O2/c1-5-30(6-2)17-11-16-28-26(32)19(4)31-25(20-12-7-8-13-21(20)27(31)33)24-18(3)29-23-15-10-9-14-22(23)24/h7-10,12-15,19,25,29H,5-6,11,16-17H2,1-4H3,(H,28,32)
InChIKeyZCJDIAUBVYZQRF-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.26
Rot. Bonds9

About N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide

N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 3899803) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID3899803
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCN(CC)CCCNC(=O)C(C)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C27H34N4O2/c1-5-30(6-2)17-11-16-28-26(32)19(4)31-25(20-12-7-8-13-21(20)27(31)33)24-18(3)29-23-15-10-9-14-22(23)24/h7-10,12-15,19,25,29H,5-6,11,16-17H2,1-4H3,(H,28,32)
InChIKeyZCJDIAUBVYZQRF-UHFFFAOYSA-N
XLogP4.26
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-phenylethyl)propanamide
CID 41168044
N-(2-methoxyethyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4571765
N-[3-(diethylamino)propyl]-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 40975946
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575761
(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
4-methyl-N-(3-methylbutyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 4590908
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-3-ylpropanamide
CID 3902018
[[3-methyl-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]urea
CID 3877424
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140
N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 3900384
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5184459

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide (CID 3899803) is N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide is CCN(CC)CCCNC(=O)C(C)N1C(=O)c2ccccc2C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is ZCJDIAUBVYZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-5-30(6-2)17-11-16-28-26(32)19(4)31-25(20-12-7-8-13-21(20)27(31)33)24-18(3)29-23-15-10-9-14-22(23)24/h7-10,12-15,19,25,29H,5-6,11,16-17H2,1-4H3,(H,28,32).
What are the key properties of N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide?
N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 446.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 3899803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).