1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid

C20H30N2O2 — CID 83964669

IUPAC1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
SMILESCCCCc1c(C)n(CCCN)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C20H30N2O2/c1-5-6-8-16-14(4)22(10-7-9-21)19-17(16)11-15(13(2)3)12-18(19)20(23)24/h11-13H,5-10,21H2,1-4H3,(H,23,24)
InChIKeyQRSRYBTVDDXTCX-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.46
Rot. Bonds8

About 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid

1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid (PubChem CID 83964669) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
PubChem CID83964669
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
SMILESCCCCc1c(C)n(CCCN)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C20H30N2O2/c1-5-6-8-16-14(4)22(10-7-9-21)19-17(16)11-15(13(2)3)12-18(19)20(23)24/h11-13H,5-10,21H2,1-4H3,(H,23,24)
InChIKeyQRSRYBTVDDXTCX-UHFFFAOYSA-N
XLogP4.46
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid (CID 83964669) is 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid is CCCCc1c(C)n(CCCN)c2c(C(=O)O)cc(C(C)C)cc12.
What is the InChIKey of 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid?
The InChIKey is QRSRYBTVDDXTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-6-8-16-14(4)22(10-7-9-21)19-17(16)11-15(13(2)3)12-18(19)20(23)24/h11-13H,5-10,21H2,1-4H3,(H,23,24).
What are the key properties of 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid?
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83964669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).