3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide

C29H39N3O — CID 54492471

IUPAC3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide
SMILESCCCCCc1c(C=CC(=O)N[C@H](CC)CCCc2cccnc2)n(C)c2cc(C)ccc12
InChIInChI=1S/C29H39N3O/c1-5-7-8-14-25-26-16-15-22(3)20-28(26)32(4)27(25)17-18-29(33)31-24(6-2)13-9-11-23-12-10-19-30-21-23/h10,12,15-21,24H,5-9,11,13-14H2,1-4H3,(H,31,33)/t24-/m1/s1
InChIKeyXWRYBIXTEOAOEC-XMMPIXPASA-N
MW445.65 g/mol
LogP6.55
Rot. Bonds12

About 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide

3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide (PubChem CID 54492471) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide
PubChem CID54492471
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide
SMILESCCCCCc1c(C=CC(=O)N[C@H](CC)CCCc2cccnc2)n(C)c2cc(C)ccc12
InChIInChI=1S/C29H39N3O/c1-5-7-8-14-25-26-16-15-22(3)20-28(26)32(4)27(25)17-18-29(33)31-24(6-2)13-9-11-23-12-10-19-30-21-23/h10,12,15-21,24H,5-9,11,13-14H2,1-4H3,(H,31,33)/t24-/m1/s1
InChIKeyXWRYBIXTEOAOEC-XMMPIXPASA-N
XLogP6.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 23051632
1-pyridin-3-ylheptan-4-ylcarbamic acid
CID 22155280
(E)-3-(1-butyl-3-methoxynaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 102061796
N-(5-pyridin-3-ylpentan-2-yl)prop-2-enamide
CID 23051243
(2E,4E)-5-pyridin-3-yl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
CID 22840709
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
N-pentan-3-yl-2-(2-pyridin-3-ylethylamino)propanamide
CID 60913079
5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54263172
3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 54187000
(2E,4E)-5-(3-methoxyphenyl)-4-methyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
CID 22840644
5,5-bis(3-methylphenyl)-N-(5-pyridin-3-ylpentan-2-yl)pent-4-enamide
CID 23051537

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide?
The IUPAC name of 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide (CID 54492471) is 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide?
The canonical SMILES for 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide is CCCCCc1c(C=CC(=O)N[C@H](CC)CCCc2cccnc2)n(C)c2cc(C)ccc12.
What is the InChIKey of 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide?
The InChIKey is XWRYBIXTEOAOEC-XMMPIXPASA-N. The full InChI is InChI=1S/C29H39N3O/c1-5-7-8-14-25-26-16-15-22(3)20-28(26)32(4)27(25)17-18-29(33)31-24(6-2)13-9-11-23-12-10-19-30-21-23/h10,12,15-21,24H,5-9,11,13-14H2,1-4H3,(H,31,33)/t24-/m1/s1.
What are the key properties of 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide?
3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide has a molecular weight of 445.65 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6-dimethyl-3-pentylindol-2-yl)-N-[(3R)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide is sourced from PubChem (CID 54492471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).