1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine

C26H28ClN5O — CID 172790439

IUPAC1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine
SMILESCc1cc(Nc2ccc(Cl)cn2)ccc1N1CCC(=O)CC1.NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H18ClN3O.C9H10N2/c1-12-10-14(20-17-5-2-13(18)11-19-17)3-4-16(12)21-8-6-15(22)7-9-21;10-6-7-1-2-9-8(5-7)3-4-11-9/h2-5,10-11H,6-9H2,1H3,(H,19,20);1-5,11H,6,10H2
InChIKeyPMNJWLXDUFVWFE-UHFFFAOYSA-N
MW462.00 g/mol
LogP5.58
Rot. Bonds4

About 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine

1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine (PubChem CID 172790439) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine
PubChem CID172790439
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine
SMILESCc1cc(Nc2ccc(Cl)cn2)ccc1N1CCC(=O)CC1.NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H18ClN3O.C9H10N2/c1-12-10-14(20-17-5-2-13(18)11-19-17)3-4-16(12)21-8-6-15(22)7-9-21;10-6-7-1-2-9-8(5-7)3-4-11-9/h2-5,10-11H,6-9H2,1H3,(H,19,20);1-5,11H,6,10H2
InChIKeyPMNJWLXDUFVWFE-UHFFFAOYSA-N
XLogP5.58
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-difluorophenoxy)-N-(3-methyl-4-piperidin-1-ylphenyl)pyridin-2-amine
CID 70267621
1-(1H-indol-5-yl)piperidin-4-one
CID 83972067
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801
5-(aminomethyl)-N-(4-chloro-2-methylphenyl)pyridin-2-amine
CID 82296151
6-(2-aminopyrimidin-5-yl)-8-(3-methyl-4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094223
6-(2,5-dichlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437143
N-[5-[3-[2-[6-(1H-indol-5-ylamino)-2-pyridinyl]-2-methylpropyl]piperidin-1-yl]sulfonyl-2-pyridinyl]-1H-indol-5-amine
CID 155432681
N-(2-chloropyrimidin-4-yl)-1H-indol-5-amine
CID 88557543
N-(4-ethyl-2-pyridinyl)-1H-indol-5-amine
CID 155412453
5-[(4-chlorophenyl)methyl]-1H-indole
CID 22417702
1-(1H-indol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 102910805
6-[(5-chloro-2-pyridinyl)amino]-3,3-dimethyl-1,4-dihydroquinolin-2-one
CID 166667251

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine?
The IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine (CID 172790439) is 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine.
What is the SMILES notation for 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine?
The canonical SMILES for 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine is Cc1cc(Nc2ccc(Cl)cn2)ccc1N1CCC(=O)CC1.NCc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine?
The InChIKey is PMNJWLXDUFVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O.C9H10N2/c1-12-10-14(20-17-5-2-13(18)11-19-17)3-4-16(12)21-8-6-15(22)7-9-21;10-6-7-1-2-9-8(5-7)3-4-11-9/h2-5,10-11H,6-9H2,1H3,(H,19,20);1-5,11H,6,10H2.
What are the key properties of 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine?
1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine has a molecular weight of 462.00 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-pyridinyl)amino]-2-methylphenyl]piperidin-4-one;1H-indol-5-ylmethanamine is sourced from PubChem (CID 172790439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).