2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal

C25H26N4O — CID 143202737

IUPAC2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal
SMILESCCC(C=O)c1cnccc1Nc1ccc(NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H26N4O/c1-2-18(17-30)23-16-26-13-12-25(23)29-21-9-7-20(8-10-21)27-14-11-19-15-28-24-6-4-3-5-22(19)24/h3-10,12-13,15-18,27-28H,2,11,14H2,1H3,(H,26,29)
InChIKeyMJPZWBMPSMZRHJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.65
Rot. Bonds9

About 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal

2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal (PubChem CID 143202737) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal.

Molecular Properties

Compound Name2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal
PubChem CID143202737
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal
SMILESCCC(C=O)c1cnccc1Nc1ccc(NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H26N4O/c1-2-18(17-30)23-16-26-13-12-25(23)29-21-9-7-20(8-10-21)27-14-11-19-15-28-24-6-4-3-5-22(19)24/h3-10,12-13,15-18,27-28H,2,11,14H2,1H3,(H,26,29)
InChIKeyMJPZWBMPSMZRHJ-UHFFFAOYSA-N
XLogP5.65
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol
CID 59555714
ethene;1-N-[2-(1H-indol-3-yl)ethyl]-4-N-[3-[(3-methyl-4-pyridinyl)methyl]-4-pyridinyl]benzene-1,4-diamine
CID 143202823
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-4-ylmethyl)benzene-1,4-diamine
CID 59555658
[4-[4-[3-(1H-indol-3-yl)propyl]anilino]-3-pyridinyl]-phenylmethanol
CID 58170729
4-[2-(1H-indol-3-yl)ethylamino]-N-pyridin-4-ylbenzamide
CID 59555813
1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethanol
CID 59555722
N-[4-[2-(1H-indol-3-yl)ethylamino]phenyl]pentanamide
CID 112984004
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
CID 59555814
4-N-(3,5-dichloropyridazin-4-yl)-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,4-diamine
CID 59555711
2-[1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethylamino]ethanol
CID 59555727
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N-[2-(1H-indol-3-yl)ethyl]-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109237659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal?
The IUPAC name of 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal (CID 143202737) is 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal.
What is the SMILES notation for 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal?
The canonical SMILES for 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal is CCC(C=O)c1cnccc1Nc1ccc(NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal?
The InChIKey is MJPZWBMPSMZRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-18(17-30)23-16-26-13-12-25(23)29-21-9-7-20(8-10-21)27-14-11-19-15-28-24-6-4-3-5-22(19)24/h3-10,12-13,15-18,27-28H,2,11,14H2,1H3,(H,26,29).
What are the key properties of 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal?
2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal has a molecular weight of 398.51 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]butanal is sourced from PubChem (CID 143202737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).