1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid

C19H25N3O4 — CID 3075499

IUPAC1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)NCCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C19H25N3O4/c1-21-16-6-3-2-5-14(16)15(18(21)19(24)25)13-17(23)20-7-4-8-22-9-11-26-12-10-22/h2-3,5-6H,4,7-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyBNFSQSKNQRVCAG-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.26
Rot. Bonds7

About 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid

1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid (PubChem CID 3075499) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid
PubChem CID3075499
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)NCCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C19H25N3O4/c1-21-16-6-3-2-5-14(16)15(18(21)19(24)25)13-17(23)20-7-4-8-22-9-11-26-12-10-22/h2-3,5-6H,4,7-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyBNFSQSKNQRVCAG-UHFFFAOYSA-N
XLogP1.26
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 155537892
3-{2-[(4-isopropylphenyl)(methyl)amino]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 3423834
methyl 3-{[2-(morpholin-4-yl)propanoyl]amino}-1H-indole-2-carboxylate
CID 3723654
3-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872
methyl 3-({[3-(ethoxycarbonyl)piperidin-1-yl]acetyl}amino)-1H-indole-2-carboxylate
CID 658823
(S)-2-{[2-Methyl-1-(2-morpholin-4-yl-ethyl)-1H-indole-3-carbonyl]-amino}-3-phenyl-propionic acid methyl ester
CID 10225801
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226554
1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56658429
1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56675685

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid (CID 3075499) is 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid is Cn1c(C(=O)O)c(CC(=O)NCCCN2CCOCC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid?
The InChIKey is BNFSQSKNQRVCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-21-16-6-3-2-5-14(16)15(18(21)19(24)25)13-17(23)20-7-4-8-22-9-11-26-12-10-22/h2-3,5-6H,4,7-13H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid?
1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]indole-2-carboxylic acid is sourced from PubChem (CID 3075499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).