[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate

C20H23N3O5 — CID 174323303

IUPAC[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
SMILESCOc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)O.O
InChIInChI=1S/C20H21N3O4.H2O/c1-27-18-9-5-2-6-13(18)11-22-19(24)17(23-20(25)26)10-14-12-21-16-8-4-3-7-15(14)16;/h2-9,12,17,21,23H,10-11H2,1H3,(H,22,24)(H,25,26);1H2
InChIKeyOLMGNYVXERPVSB-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.85
Rot. Bonds7

About [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate

[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate (PubChem CID 174323303) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate.

Molecular Properties

Compound Name[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
PubChem CID174323303
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
SMILESCOc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)O.O
InChIInChI=1S/C20H21N3O4.H2O/c1-27-18-9-5-2-6-13(18)11-22-19(24)17(23-20(25)26)10-14-12-21-16-8-4-3-7-15(14)16;/h2-9,12,17,21,23H,10-11H2,1H3,(H,22,24)(H,25,26);1H2
InChIKeyOLMGNYVXERPVSB-UHFFFAOYSA-N
XLogP1.85
TPSA134.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate with MolForge

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Related Compounds

2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 147731733
3-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-2-(tritylamino)propanamide;molecular hydrogen
CID 159748333
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
CID 10340528
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051

Frequently Asked Questions

What is the IUPAC name of [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate?
The IUPAC name of [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate (CID 174323303) is [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate.
What is the SMILES notation for [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate?
The canonical SMILES for [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate is COc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)O.O.
What is the InChIKey of [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate?
The InChIKey is OLMGNYVXERPVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.H2O/c1-27-18-9-5-2-6-13(18)11-22-19(24)17(23-20(25)26)10-14-12-21-16-8-4-3-7-15(14)16;/h2-9,12,17,21,23H,10-11H2,1H3,(H,22,24)(H,25,26);1H2.
What are the key properties of [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate?
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate has a molecular weight of 385.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate is sourced from PubChem (CID 174323303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).