(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide

C19H18IN3O2 — CID 55937867

IUPAC(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C19H18IN3O2/c1-12(24)22-18(19(25)23-15-6-4-5-14(20)10-15)9-13-11-21-17-8-3-2-7-16(13)17/h2-8,10-11,18,21H,9H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyXMLWNJIVVGVSIZ-SFHVURJKSA-N
MW447.28 g/mol
LogP3.46
Rot. Bonds5

About (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide (PubChem CID 55937867) has the molecular formula C19H18IN3O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
PubChem CID55937867
Molecular FormulaC19H18IN3O2
Molecular Weight447.28 g/mol
Exact Mass447.04
IUPAC Name(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C19H18IN3O2/c1-12(24)22-18(19(25)23-15-6-4-5-14(20)10-15)9-13-11-21-17-8-3-2-7-16(13)17/h2-8,10-11,18,21H,9H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyXMLWNJIVVGVSIZ-SFHVURJKSA-N
XLogP3.46
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
3-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N,N-dimethylbenzamide
CID 51339051
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
N-[3-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]furan-2-carboxamide
CID 46510572
2-acetamido-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 43926506
2-acetamido-N-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)propanamide
CID 19818816
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
2-acetamido-N-[3-(furan-2-ylmethoxymethyl)phenyl]-3-(1H-indol-3-yl)propanamide
CID 55933822
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide (CID 55937867) is (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(I)c1.
What is the InChIKey of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide?
The InChIKey is XMLWNJIVVGVSIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18IN3O2/c1-12(24)22-18(19(25)23-15-6-4-5-14(20)10-15)9-13-11-21-17-8-3-2-7-16(13)17/h2-8,10-11,18,21H,9H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide?
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide has a molecular weight of 447.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide is sourced from PubChem (CID 55937867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).