3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid

C17H22N2O4 — CID 22423402

IUPAC3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
SMILESCC(C)OCCCNC(=O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C17H22N2O4/c1-11(2)23-9-5-8-18-15(20)10-13-12-6-3-4-7-14(12)19-16(13)17(21)22/h3-4,6-7,11,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyRPIGDKMTUTWMBP-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.34
Rot. Bonds8

About 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid

3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 22423402) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
PubChem CID22423402
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
SMILESCC(C)OCCCNC(=O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C17H22N2O4/c1-11(2)23-9-5-8-18-15(20)10-13-12-6-3-4-7-14(12)19-16(13)17(21)22/h3-4,6-7,11,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyRPIGDKMTUTWMBP-UHFFFAOYSA-N
XLogP2.34
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 5184994
3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
CID 22513671
2-anilino-N-(3-propan-2-yloxypropyl)acetamide
CID 39353530
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 55583841

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid (CID 22423402) is 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid is CC(C)OCCCNC(=O)Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is RPIGDKMTUTWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)23-9-5-8-18-15(20)10-13-12-6-3-4-7-14(12)19-16(13)17(21)22/h3-4,6-7,11,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid?
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22423402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).