N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide

C28H31N3O — CID 155526128

IUPACN-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide
SMILESCc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1
InChIInChI=1S/C28H31N3O/c1-20-10-8-11-21(2)27(20)31-28(32)26(29-17-9-14-22-12-4-3-5-13-22)18-23-19-30-25-16-7-6-15-24(23)25/h3-8,10-13,15-16,19,26,29-30H,9,14,17-18H2,1-2H3,(H,31,32)
InChIKeySQJYZXVJDCAZFL-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.56
Rot. Bonds9

About N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide

N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide (PubChem CID 155526128) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide
PubChem CID155526128
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC NameN-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide
SMILESCc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1
InChIInChI=1S/C28H31N3O/c1-20-10-8-11-21(2)27(20)31-28(32)26(29-17-9-14-22-12-4-3-5-13-22)18-23-19-30-25-16-7-6-15-24(23)25/h3-8,10-13,15-16,19,26,29-30H,9,14,17-18H2,1-2H3,(H,31,32)
InChIKeySQJYZXVJDCAZFL-UHFFFAOYSA-N
XLogP5.56
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopentylpropanoylamino)-N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 155514906
3-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid
CID 59771475
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)-N-(2-methylphenyl)propanamide
CID 3110636
tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 92905906
2-amino-3-(1H-indol-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 43841967
N-[3-(1H-indol-3-yl)propyl]-1-phenylpropan-2-amine
CID 110176604
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884
(2R)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987886

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide (CID 155526128) is N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide is Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide?
The InChIKey is SQJYZXVJDCAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-20-10-8-11-21(2)27(20)31-28(32)26(29-17-9-14-22-12-4-3-5-13-22)18-23-19-30-25-16-7-6-15-24(23)25/h3-8,10-13,15-16,19,26,29-30H,9,14,17-18H2,1-2H3,(H,31,32).
What are the key properties of N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide?
N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide has a molecular weight of 425.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide is sourced from PubChem (CID 155526128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).