prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate

C23H26N2O4 — CID 118669171

IUPACprop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate
SMILESC#CCOC(=O)/C=C/CNC(=O)c1c(C)n(C2CCCC2)c2ccc(OC)cc12
InChIInChI=1S/C23H26N2O4/c1-4-14-29-21(26)10-7-13-24-23(27)22-16(2)25(17-8-5-6-9-17)20-12-11-18(28-3)15-19(20)22/h1,7,10-12,15,17H,5-6,8-9,13-14H2,2-3H3,(H,24,27)/b10-7+
InChIKeyBSDKDVVBYDANQX-JXMROGBWSA-N
MW394.47 g/mol
LogP3.54
Rot. Bonds7

About prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate

prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate (PubChem CID 118669171) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate
PubChem CID118669171
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameprop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate
SMILESC#CCOC(=O)/C=C/CNC(=O)c1c(C)n(C2CCCC2)c2ccc(OC)cc12
InChIInChI=1S/C23H26N2O4/c1-4-14-29-21(26)10-7-13-24-23(27)22-16(2)25(17-8-5-6-9-17)20-12-11-18(28-3)15-19(20)22/h1,7,10-12,15,17H,5-6,8-9,13-14H2,2-3H3,(H,24,27)/b10-7+
InChIKeyBSDKDVVBYDANQX-JXMROGBWSA-N
XLogP3.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate?
The IUPAC name of prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate (CID 118669171) is prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate is C#CCOC(=O)/C=C/CNC(=O)c1c(C)n(C2CCCC2)c2ccc(OC)cc12.
What is the InChIKey of prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate?
The InChIKey is BSDKDVVBYDANQX-JXMROGBWSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-14-29-21(26)10-7-13-24-23(27)22-16(2)25(17-8-5-6-9-17)20-12-11-18(28-3)15-19(20)22/h1,7,10-12,15,17H,5-6,8-9,13-14H2,2-3H3,(H,24,27)/b10-7+.
What are the key properties of prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate?
prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-4-[(1-cyclopentyl-5-methoxy-2-methylindole-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 118669171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).