methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate

C31H33N3O2 — CID 90152634

IUPACmethyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2Cc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C31H33N3O2/c1-36-31(35)28-20-24(23-7-8-23)9-13-29(28)32-26-10-14-30-25(19-26)15-18-34(30)21-22-5-11-27(12-6-22)33-16-3-2-4-17-33/h5-6,9-15,18-20,23,32H,2-4,7-8,16-17,21H2,1H3
InChIKeyNCCSEZDYGUZMIZ-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.09
Rot. Bonds7

About methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate (PubChem CID 90152634) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate
PubChem CID90152634
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Namemethyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2Cc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C31H33N3O2/c1-36-31(35)28-20-24(23-7-8-23)9-13-29(28)32-26-10-14-30-25(19-26)15-18-34(30)21-22-5-11-27(12-6-22)33-16-3-2-4-17-33/h5-6,9-15,18-20,23,32H,2-4,7-8,16-17,21H2,1H3
InChIKeyNCCSEZDYGUZMIZ-UHFFFAOYSA-N
XLogP7.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate (CID 90152634) is methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2Cc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate?
The InChIKey is NCCSEZDYGUZMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-36-31(35)28-20-24(23-7-8-23)9-13-29(28)32-26-10-14-30-25(19-26)15-18-34(30)21-22-5-11-27(12-6-22)33-16-3-2-4-17-33/h5-6,9-15,18-20,23,32H,2-4,7-8,16-17,21H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate has a molecular weight of 479.62 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate is sourced from PubChem (CID 90152634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).