1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid

About 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid

1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid (PubChem CID 134257634) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name	1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid
PubChem CID	134257634
Molecular Formula	C26H31FN4O4S
Molecular Weight	514.62 g/mol
Exact Mass	514.21
IUPAC Name	1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid
SMILES	CSN(C)c1cncc(-c2c(C)n(C/C(F)=C/CNC(=O)OC(C)(C)C)c3ccc(C(=O)O)cc23)c1
InChI	InChI=1S/C26H31FN4O4S/c1-16-23(18-11-20(14-28-13-18)30(5)36-6)21-12-17(24(32)33)7-8-22(21)31(16)15-19(27)9-10-29-25(34)35-26(2,3)4/h7-9,11-14H,10,15H2,1-6H3,(H,29,34)(H,32,33)/b19-9-
InChIKey	CRVVZEICMOCBHM-OCKHKDLRSA-N
XLogP	5.80
TPSA	96.69 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid?

The IUPAC name of 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid (CID 134257634) is 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid.

What is the SMILES notation for 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid?

The canonical SMILES for 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid is CSN(C)c1cncc(-c2c(C)n(C/C(F)=C/CNC(=O)OC(C)(C)C)c3ccc(C(=O)O)cc23)c1.

What is the InChIKey of 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid?

The InChIKey is CRVVZEICMOCBHM-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-16-23(18-11-20(14-28-13-18)30(5)36-6)21-12-17(24(32)33)7-8-22(21)31(16)15-19(27)9-10-29-25(34)35-26(2,3)4/h7-9,11-14H,10,15H2,1-6H3,(H,29,34)(H,32,33)/b19-9-.

What are the key properties of 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid?

1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid is sourced from PubChem (CID 134257634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).