[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea

C21H21N5O5 — CID 25394030

IUPAC[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
SMILESNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H21N5O5/c22-21(29)24-15(9-12-10-23-14-6-2-1-5-13(12)14)19(27)25-26-20(28)18-11-30-16-7-3-4-8-17(16)31-18/h1-8,10,15,18,23H,9,11H2,(H,25,27)(H,26,28)(H3,22,24,29)/t15-,18+/m0/s1
InChIKeyHBIFRCYXDUVBDQ-MAUKXSAKSA-N
MW423.43 g/mol
LogP0.73
Rot. Bonds5

About [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea

[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea (PubChem CID 25394030) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
PubChem CID25394030
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
SMILESNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H21N5O5/c22-21(29)24-15(9-12-10-23-14-6-2-1-5-13(12)14)19(27)25-26-20(28)18-11-30-16-7-3-4-8-17(16)31-18/h1-8,10,15,18,23H,9,11H2,(H,25,27)(H,26,28)(H3,22,24,29)/t15-,18+/m0/s1
InChIKeyHBIFRCYXDUVBDQ-MAUKXSAKSA-N
XLogP0.73
TPSA147.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-(1H-indol-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42905192
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide
CID 8927914
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(2S)-2-(carbamoylamino)-N-[(1R)-1-cyclopropylethyl]-3-(1H-indol-3-yl)propanamide
CID 33044135
2-(carbamoylamino)-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide
CID 71902105
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(2R)-2-acetamido-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
CID 41436355
[1-(2,6-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 17433076
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
N-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 34452964
N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 34452958
(2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 34469461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea (CID 25394030) is [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea is NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The InChIKey is HBIFRCYXDUVBDQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H21N5O5/c22-21(29)24-15(9-12-10-23-14-6-2-1-5-13(12)14)19(27)25-26-20(28)18-11-30-16-7-3-4-8-17(16)31-18/h1-8,10,15,18,23H,9,11H2,(H,25,27)(H,26,28)(H3,22,24,29)/t15-,18+/m0/s1.
What are the key properties of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea has a molecular weight of 423.43 g/mol, XLogP of 0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea is sourced from PubChem (CID 25394030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).