1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine

C31H35N5O3S — CID 130353085

IUPAC1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccccn4)CC3)cccc21
InChIInChI=1S/C31H35N5O3S/c1-4-36-24(9-8-18-32-28-14-13-25(40(3,37)38)22-30(28)39-2)21-26-27(10-7-11-29(26)36)34-23-15-19-35(20-16-23)31-12-5-6-17-33-31/h5-7,10-14,17,21-23,32,34H,4,15-16,18-20H2,1-3H3
InChIKeyOPYCSGLDUHXYQD-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.01
Rot. Bonds8

About 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine

1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine (PubChem CID 130353085) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine
PubChem CID130353085
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC Name1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccccn4)CC3)cccc21
InChIInChI=1S/C31H35N5O3S/c1-4-36-24(9-8-18-32-28-14-13-25(40(3,37)38)22-30(28)39-2)21-26-27(10-7-11-29(26)36)34-23-15-19-35(20-16-23)31-12-5-6-17-33-31/h5-7,10-14,17,21-23,32,34H,4,15-16,18-20H2,1-3H3
InChIKeyOPYCSGLDUHXYQD-UHFFFAOYSA-N
XLogP5.01
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine?
The IUPAC name of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine (CID 130353085) is 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine?
The canonical SMILES for 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine is CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccccn4)CC3)cccc21.
What is the InChIKey of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine?
The InChIKey is OPYCSGLDUHXYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-4-36-24(9-8-18-32-28-14-13-25(40(3,37)38)22-30(28)39-2)21-26-27(10-7-11-29(26)36)34-23-15-19-35(20-16-23)31-12-5-6-17-33-31/h5-7,10-14,17,21-23,32,34H,4,15-16,18-20H2,1-3H3.
What are the key properties of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine?
1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine has a molecular weight of 557.72 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine is sourced from PubChem (CID 130353085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).