butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride

C19H27ClN2O4 — CID 13093615

IUPACbutyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
SMILESCCCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.Cl
InChIInChI=1S/C19H26N2O4.ClH/c1-5-6-9-25-18(24)14-10-13-12(7-8-15(22)17(13)21-14)16(23)11-20-19(2,3)4;/h7-8,10,20-22H,5-6,9,11H2,1-4H3;1H
InChIKeySPXQOVHUXSBKBN-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.82
Rot. Bonds7

About butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride

butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride (PubChem CID 13093615) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebutyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
PubChem CID13093615
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Namebutyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
SMILESCCCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.Cl
InChIInChI=1S/C19H26N2O4.ClH/c1-5-6-9-25-18(24)14-10-13-12(7-8-15(22)17(13)21-14)16(23)11-20-19(2,3)4;/h7-8,10,20-22H,5-6,9,11H2,1-4H3;1H
InChIKeySPXQOVHUXSBKBN-UHFFFAOYSA-N
XLogP3.82
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
The IUPAC name of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride (CID 13093615) is butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride.
What is the SMILES notation for butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
The canonical SMILES for butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride is CCCCOC(=O)c1cc2c(C(=O)CNC(C)(C)C)ccc(O)c2[nH]1.Cl.
What is the InChIKey of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
The InChIKey is SPXQOVHUXSBKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.ClH/c1-5-6-9-25-18(24)14-10-13-12(7-8-15(22)17(13)21-14)16(23)11-20-19(2,3)4;/h7-8,10,20-22H,5-6,9,11H2,1-4H3;1H.
What are the key properties of butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride?
butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 13093615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).