(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine

C20H21ClN2O4 — CID 13324737

IUPAC(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
SMILESNCc1cccc(CN2CCc3cc(Cl)ccc32)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17ClN2.C4H4O4/c17-15-4-5-16-14(9-15)6-7-19(16)11-13-3-1-2-12(8-13)10-18;5-3(6)1-2-4(7)8/h1-5,8-9H,6-7,10-11,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOGSFYXWLYCJRFI-WLHGVMLRSA-N
MW388.85 g/mol
LogP3.07
Rot. Bonds5

About (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine

(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine (PubChem CID 13324737) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
PubChem CID13324737
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
SMILESNCc1cccc(CN2CCc3cc(Cl)ccc32)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17ClN2.C4H4O4/c17-15-4-5-16-14(9-15)6-7-19(16)11-13-3-1-2-12(8-13)10-18;5-3(6)1-2-4(7)8/h1-5,8-9H,6-7,10-11,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOGSFYXWLYCJRFI-WLHGVMLRSA-N
XLogP3.07
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methanamine
CID 16793024
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole
CID 70160075
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
(2R)-1-(1-benzyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 125041450
4-[(5-carbamoyl-2,3-dihydroindol-1-yl)methyl]benzoyl iodide
CID 90075277
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
CID 156703137
4-[3-(aminomethyl)phenyl]but-2-enoic acid
CID 174653226
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
1-[(3-carbamoylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 75455915
1-[1-[(3,4-difluorophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662248

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine (CID 13324737) is (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine is NCc1cccc(CN2CCc3cc(Cl)ccc32)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine?
The InChIKey is OGSFYXWLYCJRFI-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H17ClN2.C4H4O4/c17-15-4-5-16-14(9-15)6-7-19(16)11-13-3-1-2-12(8-13)10-18;5-3(6)1-2-4(7)8/h1-5,8-9H,6-7,10-11,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine?
(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine has a molecular weight of 388.85 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 13324737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).