6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one

C29H24N4OS — CID 172600481

IUPAC6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SC6CC6)cc5)cc34)ccc21
InChIInChI=1S/C29H24N4OS/c1-29(2)24-11-3-18(15-26(24)33-28(29)34)4-12-25-23-16-27(31-17-19(23)13-14-30-25)32-20-5-7-21(8-6-20)35-22-9-10-22/h3,5-8,11,13-17,22H,9-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyXMQCCVLZJCQSMT-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.26
Rot. Bonds4

About 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one

6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 172600481) has the molecular formula C29H24N4OS and a molecular weight of 476.61 g/mol. Its IUPAC name is 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID172600481
Molecular FormulaC29H24N4OS
Molecular Weight476.61 g/mol
Exact Mass476.17
IUPAC Name6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SC6CC6)cc5)cc34)ccc21
InChIInChI=1S/C29H24N4OS/c1-29(2)24-11-3-18(15-26(24)33-28(29)34)4-12-25-23-16-27(31-17-19(23)13-14-30-25)32-20-5-7-21(8-6-20)35-22-9-10-22/h3,5-8,11,13-17,22H,9-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyXMQCCVLZJCQSMT-UHFFFAOYSA-N
XLogP6.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one (CID 172600481) is 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(SC6CC6)cc5)cc34)ccc21.
What is the InChIKey of 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is XMQCCVLZJCQSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4OS/c1-29(2)24-11-3-18(15-26(24)33-28(29)34)4-12-25-23-16-27(31-17-19(23)13-14-30-25)32-20-5-7-21(8-6-20)35-22-9-10-22/h3,5-8,11,13-17,22H,9-10H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one?
6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 476.61 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[7-(4-cyclopropylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 172600481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).