methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate

C23H22N4O2 — CID 59555814

IUPACmethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
InChIInChI=1S/C23H22N4O2/c1-29-23(28)22-14-19(11-13-25-22)27-18-8-6-17(7-9-18)24-12-10-16-15-26-21-5-3-2-4-20(16)21/h2-9,11,13-15,24,26H,10,12H2,1H3,(H,25,27)
InChIKeySSVYEOFVDSPYFV-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.75
Rot. Bonds7

About methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate

methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate (PubChem CID 59555814) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
PubChem CID59555814
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Namemethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
InChIInChI=1S/C23H22N4O2/c1-29-23(28)22-14-19(11-13-25-22)27-18-8-6-17(7-9-18)24-12-10-16-15-26-21-5-3-2-4-20(16)21/h2-9,11,13-15,24,26H,10,12H2,1H3,(H,25,27)
InChIKeySSVYEOFVDSPYFV-UHFFFAOYSA-N
XLogP4.75
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate
CID 143202815
1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethanol
CID 59555722
2-[1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethylamino]ethanol
CID 59555727
N,N-diethyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215333
N-[2-(1H-indol-3-yl)ethyl]-4-(3-methoxyanilino)pyridine-2-carboxamide
CID 109215319
N-(3,5-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215354
N-cyclopentyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109204033
4-(2-fluoroanilino)-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 109215313
N-cyclohexyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109204779
4-(tert-butylamino)-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 109215296
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215351
4-[[(2R)-2-hydroxypropyl]amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 95556692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate (CID 59555814) is methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate is COC(=O)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1.
What is the InChIKey of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate?
The InChIKey is SSVYEOFVDSPYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-29-23(28)22-14-19(11-13-25-22)27-18-8-6-17(7-9-18)24-12-10-16-15-26-21-5-3-2-4-20(16)21/h2-9,11,13-15,24,26H,10,12H2,1H3,(H,25,27).
What are the key properties of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate?
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate is sourced from PubChem (CID 59555814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).