(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide

C21H21N3O4 — CID 990959

IUPAC(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-13(25)24-18(9-15-11-22-17-5-3-2-4-16(15)17)21(26)23-10-14-6-7-19-20(8-14)28-12-27-19/h2-8,11,18,22H,9-10,12H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyCXPFBDOXXYERFC-SFHVURJKSA-N
MW379.42 g/mol
LogP2.26
Rot. Bonds6

About (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide

(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 990959) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
PubChem CID990959
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O4/c1-13(25)24-18(9-15-11-22-17-5-3-2-4-16(15)17)21(26)23-10-14-6-7-19-20(8-14)28-12-27-19/h2-8,11,18,22H,9-10,12H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyCXPFBDOXXYERFC-SFHVURJKSA-N
XLogP2.26
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
2-acetamido-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 55636976
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-[2-(diethylamino)propyl]-3-(1H-indol-3-yl)propanamide
CID 55683583
2-acetamido-3-(1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 74629777
2-acetamido-N-(1H-benzimidazol-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 78790797
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide (CID 990959) is (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is CXPFBDOXXYERFC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(25)24-18(9-15-11-22-17-5-3-2-4-16(15)17)21(26)23-10-14-6-7-19-20(8-14)28-12-27-19/h2-8,11,18,22H,9-10,12H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide?
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 379.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 990959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).