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

C31H35N5O3S — CID 130353089

IUPAC1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21
InChIInChI=1S/C31H35N5O3S/c1-4-36-24(8-7-17-33-29-13-12-26(40(3,37)38)21-31(29)39-2)20-27-28(10-5-11-30(27)36)34-23-14-18-35(19-15-23)25-9-6-16-32-22-25/h5-6,9-13,16,20-23,33-34H,4,14-15,17-19H2,1-3H3
InChIKeyCUJDCDJAMZZMPJ-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-3-ylpiperidin-4-yl)indol-4-amine

1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine (PubChem CID 130353089) 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-3-ylpiperidin-4-yl)indol-4-amine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine
PubChem CID130353089
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-3-ylpiperidin-4-yl)indol-4-amine
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21
InChIInChI=1S/C31H35N5O3S/c1-4-36-24(8-7-17-33-29-13-12-26(40(3,37)38)21-31(29)39-2)20-27-28(10-5-11-30(27)36)34-23-14-18-35(19-15-23)25-9-6-16-32-22-25/h5-6,9-13,16,20-23,33-34H,4,14-15,17-19H2,1-3H3
InChIKeyCUJDCDJAMZZMPJ-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-3-ylpiperidin-4-yl)indol-4-amine?
The IUPAC name of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine (CID 130353089) is 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-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-3-ylpiperidin-4-yl)indol-4-amine?
The canonical SMILES for 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine is CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21.
What is the InChIKey of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine?
The InChIKey is CUJDCDJAMZZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-4-36-24(8-7-17-33-29-13-12-26(40(3,37)38)21-31(29)39-2)20-27-28(10-5-11-30(27)36)34-23-14-18-35(19-15-23)25-9-6-16-32-22-25/h5-6,9-13,16,20-23,33-34H,4,14-15,17-19H2,1-3H3.
What are the key properties of 1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine?
1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-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-3-ylpiperidin-4-yl)indol-4-amine is sourced from PubChem (CID 130353089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).