methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate

C26H24ClN3O2 — CID 161243222

IUPACmethyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3N)cn1)C2
InChIInChI=1S/C26H24ClN3O2/c1-32-26(31)17-5-4-16-11-25(30-24(16)12-17)21(10-15-2-3-15)23-9-6-18(14-29-23)20-13-19(27)7-8-22(20)28/h4-9,12-15,21H,2-3,10-11,28H2,1H3
InChIKeyXJRIIDHWWYPBOS-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.98
Rot. Bonds6

About methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate

methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate (PubChem CID 161243222) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate
PubChem CID161243222
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3N)cn1)C2
InChIInChI=1S/C26H24ClN3O2/c1-32-26(31)17-5-4-16-11-25(30-24(16)12-17)21(10-15-2-3-15)23-9-6-18(14-29-23)20-13-19(27)7-8-22(20)28/h4-9,12-15,21H,2-3,10-11,28H2,1H3
InChIKeyXJRIIDHWWYPBOS-UHFFFAOYSA-N
XLogP5.98
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate?
The IUPAC name of methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate (CID 161243222) is methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate is COC(=O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3N)cn1)C2.
What is the InChIKey of methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate?
The InChIKey is XJRIIDHWWYPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-32-26(31)17-5-4-16-11-25(30-24(16)12-17)21(10-15-2-3-15)23-9-6-18(14-29-23)20-13-19(27)7-8-22(20)28/h4-9,12-15,21H,2-3,10-11,28H2,1H3.
What are the key properties of methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate?
methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-3H-indole-6-carboxylate is sourced from PubChem (CID 161243222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).