(Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine

C21H23N3O4 — CID 70145577

IUPAC(Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine
SMILESCCCN(c1ccncc1)n1cc(C)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19N3.C4H4O4/c1-3-12-19(15-8-10-18-11-9-15)20-13-14(2)16-6-4-5-7-17(16)20;5-3(6)1-2-4(7)8/h4-11,13H,3,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVOFYUOXJFNBVTL-BTJKTKAUSA-N
MW381.43 g/mol
LogP3.74
Rot. Bonds6

About (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine

(Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine (PubChem CID 70145577) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine
PubChem CID70145577
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine
SMILESCCCN(c1ccncc1)n1cc(C)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19N3.C4H4O4/c1-3-12-19(15-8-10-18-11-9-15)20-13-14(2)16-6-4-5-7-17(16)20;5-3(6)1-2-4(7)8/h4-11,13H,3,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVOFYUOXJFNBVTL-BTJKTKAUSA-N
XLogP3.74
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;N-ethyl-N-pyridin-4-ylcarbazol-9-amine
CID 67901304
(Z)-but-2-enedioic acid;N-prop-2-enyl-N-pyridin-4-ylcarbazol-9-amine
CID 14536465
N-(2-chloropyrrol-1-yl)-N-propylpyridin-4-amine
CID 10585860
1-[propyl(pyridin-4-yl)amino]indol-5-ol
CID 18960815
N-methyl-2-(3-methylindol-1-yl)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 94347341
(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine
CID 70264594
N-(3-chloro-4-pyridinyl)-3-methyl-N-propylindol-1-amine;N-(3-fluoro-4-pyridinyl)-2-methyl-N-propylindol-1-amine;N-(3-fluoro-4-pyridinyl)-3-methyl-N-prop-2-ynylindol-1-amine;N-(3-fluoro-4-pyridinyl)-N-prop-2-enylindol-1-amine
CID 173319771
(3-methylindol-1-yl)-(2-methylphenyl)methanone
CID 101389123
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
2-amino-N-(1-methylindol-3-yl)-N-pyridin-4-ylacetamide
CID 19802660
(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde
CID 14724173
ethyl 2-hydroxy-2-(3-methylindol-1-yl)acetate
CID 138978169

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine (CID 70145577) is (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine is CCCN(c1ccncc1)n1cc(C)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine?
The InChIKey is VOFYUOXJFNBVTL-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19N3.C4H4O4/c1-3-12-19(15-8-10-18-11-9-15)20-13-14(2)16-6-4-5-7-17(16)20;5-3(6)1-2-4(7)8/h4-11,13H,3,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine?
(Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine has a molecular weight of 381.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine is sourced from PubChem (CID 70145577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).