(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

About (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731240) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID	118731240
Molecular Formula	C34H36FN5O5
Molecular Weight	613.69 g/mol
Exact Mass	613.27
IUPAC Name	(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILES	COc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O
InChI	InChI=1S/C34H36FN5O5/c1-20-25-18-22(10-15-27(25)40(24-8-6-5-7-9-24)30(20)26-14-13-23(35)19-36-26)31(43)39-34(2,3)33(44)38-28-16-11-21(12-17-29(41)42)32(37-28)45-4/h10-19,24H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+
InChIKey	LZSZRUJQYFUJAX-SFQUDFHCSA-N
XLogP	6.30
TPSA	135.44 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731240) is (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is COc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

The InChIKey is LZSZRUJQYFUJAX-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-20-25-18-22(10-15-27(25)40(24-8-6-5-7-9-24)30(20)26-14-13-23(35)19-36-26)31(43)39-34(2,3)33(44)38-28-16-11-21(12-17-29(41)42)32(37-28)45-4/h10-19,24H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+.

What are the key properties of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 613.69 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).