2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate

C19H29N3O4 — CID 13243459

IUPAC2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCN(C)CCOC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)20-11-16(24)12-6-7-15(23)17-13(12)10-14(21-17)18(25)26-9-8-22(4)5/h6-7,10,16,20-21,23-24H,8-9,11H2,1-5H3
InChIKeyCABAANQGUCPTSR-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.01
Rot. Bonds7

About 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate

2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13243459) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13243459
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCN(C)CCOC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)20-11-16(24)12-6-7-15(23)17-13(12)10-14(21-17)18(25)26-9-8-22(4)5/h6-7,10,16,20-21,23-24H,8-9,11H2,1-5H3
InChIKeyCABAANQGUCPTSR-UHFFFAOYSA-N
XLogP2.01
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate (CID 13243459) is 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate is CN(C)CCOC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is CABAANQGUCPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)20-11-16(24)12-6-7-15(23)17-13(12)10-14(21-17)18(25)26-9-8-22(4)5/h6-7,10,16,20-21,23-24H,8-9,11H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 13243459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).