(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide

C19H21N5O4 — CID 102155289

IUPAC(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](Cc1c(-c2c[nH]c(=O)[nH]c2=O)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C19H21N5O4/c1-3-20-18(27)15(22-10(2)25)8-12-11-6-4-5-7-14(11)23-16(12)13-9-21-19(28)24-17(13)26/h4-7,9,15,23H,3,8H2,1-2H3,(H,20,27)(H,22,25)(H2,21,24,26,28)/t15-/m0/s1
InChIKeyUSNFMVXVQIQKFQ-HNNXBMFYSA-N
MW383.41 g/mol
LogP0.39
Rot. Bonds6

About (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide

(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide (PubChem CID 102155289) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide
PubChem CID102155289
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](Cc1c(-c2c[nH]c(=O)[nH]c2=O)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C19H21N5O4/c1-3-20-18(27)15(22-10(2)25)8-12-11-6-4-5-7-14(11)23-16(12)13-9-21-19(28)24-17(13)26/h4-7,9,15,23H,3,8H2,1-2H3,(H,20,27)(H,22,25)(H2,21,24,26,28)/t15-/m0/s1
InChIKeyUSNFMVXVQIQKFQ-HNNXBMFYSA-N
XLogP0.39
TPSA139.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide
CID 22864836
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
CID 122376673
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
CID 10745703
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
2-acetamido-N-[2-(diethylamino)propyl]-3-(1H-indol-3-yl)propanamide
CID 55683583
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide?
The IUPAC name of (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide (CID 102155289) is (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide is CCNC(=O)[C@H](Cc1c(-c2c[nH]c(=O)[nH]c2=O)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide?
The InChIKey is USNFMVXVQIQKFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-3-20-18(27)15(22-10(2)25)8-12-11-6-4-5-7-14(11)23-16(12)13-9-21-19(28)24-17(13)26/h4-7,9,15,23H,3,8H2,1-2H3,(H,20,27)(H,22,25)(H2,21,24,26,28)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide?
(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide has a molecular weight of 383.41 g/mol, XLogP of 0.39, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 102155289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).