azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole

C15H21ClN2O4 — CID 70160075

IUPACazane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole
SMILESCCCN1CCc2ccc(Cl)cc21.N.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H14ClN.C4H4O4.H3N/c1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;5-3(6)1-2-4(7)8;/h3-4,8H,2,5-7H2,1H3;1-2H,(H,5,6)(H,7,8);1H3
InChIKeyDIGLPTFPCQSOLS-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.99
Rot. Bonds4

About azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole

azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole (PubChem CID 70160075) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole.

Molecular Properties

Compound Nameazane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole
PubChem CID70160075
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Nameazane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole
SMILESCCCN1CCc2ccc(Cl)cc21.N.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H14ClN.C4H4O4.H3N/c1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;5-3(6)1-2-4(7)8;/h3-4,8H,2,5-7H2,1H3;1-2H,(H,5,6)(H,7,8);1H3
InChIKeyDIGLPTFPCQSOLS-UHFFFAOYSA-N
XLogP2.99
TPSA112.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.99
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

2-(6-chloro-2,3-dihydroindol-1-yl)ethanamine
CID 10198073
azane;6-methylsulfanyl-1-propyl-2,3-dihydroindole
CID 66838232
(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
CID 23640916
2-chloro-1-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)ethanone
CID 82263545
1-[4-[(6-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]-2-hydroxyethanone
CID 158369593
(E)-but-2-enedioic acid;[3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
CID 13324737
5-oxo-5-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)pentanoic acid
CID 82263541
7-chloro-1-pentyl-2,3-dihydroquinolin-4-one
CID 67834953
6-chloro-2,3-dihydroindole-1-carbonyl chloride
CID 139548954
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
1-(6-chloro-2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 135195397
N-methyl-2-(1-propyl-2,3-dihydroindol-6-yl)ethanamine
CID 115105803

Frequently Asked Questions

What is the IUPAC name of azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole?
The IUPAC name of azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole (CID 70160075) is azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole.
What is the SMILES notation for azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole?
The canonical SMILES for azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole is CCCN1CCc2ccc(Cl)cc21.N.O=C(O)C=CC(=O)O.
What is the InChIKey of azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole?
The InChIKey is DIGLPTFPCQSOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN.C4H4O4.H3N/c1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;5-3(6)1-2-4(7)8;/h3-4,8H,2,5-7H2,1H3;1-2H,(H,5,6)(H,7,8);1H3.
What are the key properties of azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole?
azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole has a molecular weight of 328.80 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole is sourced from PubChem (CID 70160075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).