3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine

C29H28ClN3O — CID 143193232

IUPAC3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine
SMILESNc1ccc2c(ccn2CCN2CCCC2)c1.O=CC#Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClO.C14H19N3/c16-15-9-7-14(8-10-15)13-5-3-12(4-6-13)2-1-11-17;15-13-3-4-14-12(11-13)5-8-17(14)10-9-16-6-1-2-7-16/h3-11H;3-5,8,11H,1-2,6-7,9-10,15H2
InChIKeyAVBDTMYGMNADFF-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.88
Rot. Bonds4

About 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine

3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine (PubChem CID 143193232) has the molecular formula C29H28ClN3O and a molecular weight of 470.02 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine
PubChem CID143193232
Molecular FormulaC29H28ClN3O
Molecular Weight470.02 g/mol
Exact Mass469.19
IUPAC Name3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine
SMILESNc1ccc2c(ccn2CCN2CCCC2)c1.O=CC#Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H9ClO.C14H19N3/c16-15-9-7-14(8-10-15)13-5-3-12(4-6-13)2-1-11-17;15-13-3-4-14-12(11-13)5-8-17(14)10-9-16-6-1-2-7-16/h3-11H;3-5,8,11H,1-2,6-7,9-10,15H2
InChIKeyAVBDTMYGMNADFF-UHFFFAOYSA-N
XLogP5.88
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aziridin-1-yl)ethyl]-5-chloroindole
CID 154694205
6-chloro-1-(2-pyrrolidin-1-ylethyl)indole
CID 116620684
1-(3-morpholin-4-ylpropyl)indol-5-amine
CID 170992123
1-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]pyrrolidin-3-ol
CID 69072598
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
N'-hydroxy-1-(2-pyrrolidin-1-ylethyl)indole-5-carboximidamide
CID 107920810
2-(5-aminoindol-1-yl)ethanol
CID 43165354
1-[2-(azetidin-1-yl)ethyl]-5-[3-(2,4-dichlorophenyl)propoxy]indole
CID 141113079
1-(2-piperidin-1-ylethyl)-5-propan-2-yloxyindole
CID 116625738
1-(2-piperidin-1-ylethyl)-5-(trifluoromethoxy)indole
CID 154694215
5-propoxy-1-(2-pyrrolidin-1-ylethyl)indole
CID 116625520
1-but-3-enyl-5-chloroindole
CID 84573302

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine?
The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine (CID 143193232) is 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine.
What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine?
The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine is Nc1ccc2c(ccn2CCN2CCCC2)c1.O=CC#Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine?
The InChIKey is AVBDTMYGMNADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO.C14H19N3/c16-15-9-7-14(8-10-15)13-5-3-12(4-6-13)2-1-11-17;15-13-3-4-14-12(11-13)5-8-17(14)10-9-16-6-1-2-7-16/h3-11H;3-5,8,11H,1-2,6-7,9-10,15H2.
What are the key properties of 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine?
3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine has a molecular weight of 470.02 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)phenyl]prop-2-ynal;1-(2-pyrrolidin-1-ylethyl)indol-5-amine is sourced from PubChem (CID 143193232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).