3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide

C28H30FN5O2 — CID 42953327

IUPAC3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide
SMILESCN(C)c1ccc(C(CNC(=O)CC(NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H30FN5O2/c1-34(2)19-13-11-18(12-14-19)22(23-17-31-25-10-6-4-7-20(23)25)16-32-27(35)15-26(33-28(30)36)21-8-3-5-9-24(21)29/h3-14,17,22,26,31H,15-16H2,1-2H3,(H,32,35)(H3,30,33,36)
InChIKeyAHRJSNSUUIZVIY-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.42
Rot. Bonds9

About 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide

3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide (PubChem CID 42953327) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide
PubChem CID42953327
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide
SMILESCN(C)c1ccc(C(CNC(=O)CC(NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H30FN5O2/c1-34(2)19-13-11-18(12-14-19)22(23-17-31-25-10-6-4-7-20(23)25)16-32-27(35)15-26(33-28(30)36)21-8-3-5-9-24(21)29/h3-14,17,22,26,31H,15-16H2,1-2H3,(H,32,35)(H3,30,33,36)
InChIKeyAHRJSNSUUIZVIY-UHFFFAOYSA-N
XLogP4.42
TPSA103.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
3-(carbamoylamino)-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 42953197
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 7774673
N-[3-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 46430499
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 42953418
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 26918563
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 43004910

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide?
The IUPAC name of 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide (CID 42953327) is 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide is CN(C)c1ccc(C(CNC(=O)CC(NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide?
The InChIKey is AHRJSNSUUIZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-34(2)19-13-11-18(12-14-19)22(23-17-31-25-10-6-4-7-20(23)25)16-32-27(35)15-26(33-28(30)36)21-8-3-5-9-24(21)29/h3-14,17,22,26,31H,15-16H2,1-2H3,(H,32,35)(H3,30,33,36).
What are the key properties of 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide?
3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide has a molecular weight of 487.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-fluorophenyl)propanamide is sourced from PubChem (CID 42953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).