1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid

C16H22N2O3 — CID 83964464

IUPAC1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)c(C(C)O)c(C)n2CCCN
InChIInChI=1S/C16H22N2O3/c1-9-7-12-14(11(3)19)10(2)18(6-4-5-17)15(12)13(8-9)16(20)21/h7-8,11,19H,4-6,17H2,1-3H3,(H,20,21)
InChIKeyYOXWMSRSSAEKOI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid

1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid (PubChem CID 83964464) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
PubChem CID83964464
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)c(C(C)O)c(C)n2CCCN
InChIInChI=1S/C16H22N2O3/c1-9-7-12-14(11(3)19)10(2)18(6-4-5-17)15(12)13(8-9)16(20)21/h7-8,11,19H,4-6,17H2,1-3H3,(H,20,21)
InChIKeyYOXWMSRSSAEKOI-UHFFFAOYSA-N
XLogP2.36
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
5-(3-aminopropyl)-2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid
CID 83946523
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
3-(2-aminoethyl)-1-ethyl-2,5-dimethylindole-7-carboxylic acid
CID 83964390
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964676

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid (CID 83964464) is 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid is Cc1cc(C(=O)O)c2c(c1)c(C(C)O)c(C)n2CCCN.
What is the InChIKey of 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
The InChIKey is YOXWMSRSSAEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-9-7-12-14(11(3)19)10(2)18(6-4-5-17)15(12)13(8-9)16(20)21/h7-8,11,19H,4-6,17H2,1-3H3,(H,20,21).
What are the key properties of 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).