methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate

C29H33N3O3 — CID 141259042

IUPACmethyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)c1c(n2CCN2CCCC2)CCNC1C(=O)Cc1ccccc1
InChIInChI=1S/C29H33N3O3/c1-35-27(34)12-10-22-9-11-24-23(19-22)28-25(32(24)18-17-31-15-5-6-16-31)13-14-30-29(28)26(33)20-21-7-3-2-4-8-21/h2-4,7-12,19,29-30H,5-6,13-18,20H2,1H3/b12-10+
InChIKeyYWIGKXNRJDAJDF-ZRDIBKRKSA-N
MW471.60 g/mol
LogP3.92
Rot. Bonds8

About methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate

methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate (PubChem CID 141259042) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate
PubChem CID141259042
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Namemethyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)c1c(n2CCN2CCCC2)CCNC1C(=O)Cc1ccccc1
InChIInChI=1S/C29H33N3O3/c1-35-27(34)12-10-22-9-11-24-23(19-22)28-25(32(24)18-17-31-15-5-6-16-31)13-14-30-29(28)26(33)20-21-7-3-2-4-8-21/h2-4,7-12,19,29-30H,5-6,13-18,20H2,1H3/b12-10+
InChIKeyYWIGKXNRJDAJDF-ZRDIBKRKSA-N
XLogP3.92
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
CID 141259069
methyl (E)-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]carbazol-3-yl]prop-2-enoate
CID 149491100
3-(9-ethylcarbazol-3-yl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]prop-2-enamide
CID 103599343
(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide
CID 141259062
methyl (E)-3-[9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]carbazol-3-yl]prop-2-enoate
CID 58139845
(E)-N-hydroxy-3-[1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)indol-5-yl]prop-2-enamide
CID 11853117
(E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 141259050
methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 46198003
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
(E)-3-[2-benzyl-5-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide
CID 141259100
(E)-3-[2-benzyl-5-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 141259099

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate (CID 141259042) is methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)c1c(n2CCN2CCCC2)CCNC1C(=O)Cc1ccccc1.
What is the InChIKey of methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate?
The InChIKey is YWIGKXNRJDAJDF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-35-27(34)12-10-22-9-11-24-23(19-22)28-25(32(24)18-17-31-15-5-6-16-31)13-14-30-29(28)26(33)20-21-7-3-2-4-8-21/h2-4,7-12,19,29-30H,5-6,13-18,20H2,1H3/b12-10+.
What are the key properties of methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate?
methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate has a molecular weight of 471.60 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(2-phenylacetyl)-5-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]prop-2-enoate is sourced from PubChem (CID 141259042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).