(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide

C27H35N3O2 — CID 23051632

IUPAC(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESCCCCCc1c(/C=C/C(=O)NCCCCc2cccnc2)n(C)c2cc(OC)ccc12
InChIInChI=1S/C27H35N3O2/c1-4-5-6-12-23-24-14-13-22(32-3)19-26(24)30(2)25(23)15-16-27(31)29-18-8-7-10-21-11-9-17-28-20-21/h9,11,13-17,19-20H,4-8,10,12,18H2,1-3H3,(H,29,31)/b16-15+
InChIKeyQKJZSEQNWVZGMX-FOCLMDBBSA-N
MW433.60 g/mol
LogP5.47
Rot. Bonds12

About (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide

(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide (PubChem CID 23051632) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
PubChem CID23051632
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESCCCCCc1c(/C=C/C(=O)NCCCCc2cccnc2)n(C)c2cc(OC)ccc12
InChIInChI=1S/C27H35N3O2/c1-4-5-6-12-23-24-14-13-22(32-3)19-26(24)30(2)25(23)15-16-27(31)29-18-8-7-10-21-11-9-17-28-20-21/h9,11,13-17,19-20H,4-8,10,12,18H2,1-3H3,(H,29,31)/b16-15+
InChIKeyQKJZSEQNWVZGMX-FOCLMDBBSA-N
XLogP5.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide
CID 54492471
(E)-N-[6-(5-butoxyindol-1-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 156629323
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(E)-3-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)but-2-enamide
CID 110408542
(2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 88605091
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
2-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)acetamide
CID 110400247
3-pyridin-3-ylpropyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 166189696
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]prop-2-enamide
CID 95172589
(E)-3-(1-butyl-3-methoxynaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 102061796

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide (CID 23051632) is (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide is CCCCCc1c(/C=C/C(=O)NCCCCc2cccnc2)n(C)c2cc(OC)ccc12.
What is the InChIKey of (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The InChIKey is QKJZSEQNWVZGMX-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-4-5-6-12-23-24-14-13-22(32-3)19-26(24)30(2)25(23)15-16-27(31)29-18-8-7-10-21-11-9-17-28-20-21/h9,11,13-17,19-20H,4-8,10,12,18H2,1-3H3,(H,29,31)/b16-15+.
What are the key properties of (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 23051632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).