2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid

C18H23ClN2O5 — CID 23373096

IUPAC2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCc1c[nH]c2ccc(OCC3CC3)c(Cl)c12.O=C(O)C(=O)O
InChIInChI=1S/C16H21ClN2O.C2H2O4/c1-19(2)8-7-12-9-18-13-5-6-14(16(17)15(12)13)20-10-11-3-4-11;3-1(4)2(5)6/h5-6,9,11,18H,3-4,7-8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHAQOIGZBPSZKRW-UHFFFAOYSA-N
MW382.84 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid

2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid (PubChem CID 23373096) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
PubChem CID23373096
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCc1c[nH]c2ccc(OCC3CC3)c(Cl)c12.O=C(O)C(=O)O
InChIInChI=1S/C16H21ClN2O.C2H2O4/c1-19(2)8-7-12-9-18-13-5-6-14(16(17)15(12)13)20-10-11-3-4-11;3-1(4)2(5)6/h5-6,9,11,18H,3-4,7-8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHAQOIGZBPSZKRW-UHFFFAOYSA-N
XLogP2.87
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid (CID 23373096) is 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid is CN(C)CCc1c[nH]c2ccc(OCC3CC3)c(Cl)c12.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is HAQOIGZBPSZKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O.C2H2O4/c1-19(2)8-7-12-9-18-13-5-6-14(16(17)15(12)13)20-10-11-3-4-11;3-1(4)2(5)6/h5-6,9,11,18H,3-4,7-8,10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid?
2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 382.84 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 23373096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).