3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid

C23H21N3O3 — CID 45331741

IUPAC3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCc1cccc2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H21N3O3/c27-22(28)21(12-17-14-24-20-11-4-3-10-19(17)20)26-23(29)25-13-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,14,21,24H,12-13H2,(H,27,28)(H2,25,26,29)
InChIKeyDUQFPKZWHYVBKZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.82
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid

3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid (PubChem CID 45331741) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
PubChem CID45331741
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCc1cccc2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H21N3O3/c27-22(28)21(12-17-14-24-20-11-4-3-10-19(17)20)26-23(29)25-13-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,14,21,24H,12-13H2,(H,27,28)(H2,25,26,29)
InChIKeyDUQFPKZWHYVBKZ-UHFFFAOYSA-N
XLogP3.82
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
CID 54197269
(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
CID 51519434
(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519517
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid
CID 45332027
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid (CID 45331741) is 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid is O=C(NCc1cccc2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is DUQFPKZWHYVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-22(28)21(12-17-14-24-20-11-4-3-10-19(17)20)26-23(29)25-13-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,14,21,24H,12-13H2,(H,27,28)(H2,25,26,29).
What are the key properties of 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid?
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 45331741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).