5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine

C33H31Cl2N5 — CID 68799190

IUPAC5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine
SMILESNC1CC(c2ccccc2)N(c2cccc3cc[nH]c23)CC1Cl.Nc1cc(Cl)cc2cc(-c3ccccc3)[nH]c12
InChIInChI=1S/C19H20ClN3.C14H11ClN2/c20-15-12-23(17-8-4-7-14-9-10-22-19(14)17)18(11-16(15)21)13-5-2-1-3-6-13;15-11-6-10-7-13(9-4-2-1-3-5-9)17-14(10)12(16)8-11/h1-10,15-16,18,22H,11-12,21H2;1-8,17H,16H2
InChIKeyWREPTPXOUUUMHK-UHFFFAOYSA-N
MW568.55 g/mol
LogP8.12
Rot. Bonds3

About 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine

5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine (PubChem CID 68799190) has the molecular formula C33H31Cl2N5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine.

Molecular Properties

Compound Name5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine
PubChem CID68799190
Molecular FormulaC33H31Cl2N5
Molecular Weight568.55 g/mol
Exact Mass567.20
IUPAC Name5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine
SMILESNC1CC(c2ccccc2)N(c2cccc3cc[nH]c23)CC1Cl.Nc1cc(Cl)cc2cc(-c3ccccc3)[nH]c12
InChIInChI=1S/C19H20ClN3.C14H11ClN2/c20-15-12-23(17-8-4-7-14-9-10-22-19(14)17)18(11-16(15)21)13-5-2-1-3-6-13;15-11-6-10-7-13(9-4-2-1-3-5-9)17-14(10)12(16)8-11/h1-10,15-16,18,22H,11-12,21H2;1-8,17H,16H2
InChIKeyWREPTPXOUUUMHK-UHFFFAOYSA-N
XLogP8.12
TPSA86.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine?
The IUPAC name of 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine (CID 68799190) is 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine.
What is the SMILES notation for 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine?
The canonical SMILES for 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine is NC1CC(c2ccccc2)N(c2cccc3cc[nH]c23)CC1Cl.Nc1cc(Cl)cc2cc(-c3ccccc3)[nH]c12.
What is the InChIKey of 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine?
The InChIKey is WREPTPXOUUUMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3.C14H11ClN2/c20-15-12-23(17-8-4-7-14-9-10-22-19(14)17)18(11-16(15)21)13-5-2-1-3-6-13;15-11-6-10-7-13(9-4-2-1-3-5-9)17-14(10)12(16)8-11/h1-10,15-16,18,22H,11-12,21H2;1-8,17H,16H2.
What are the key properties of 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine?
5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine has a molecular weight of 568.55 g/mol, XLogP of 8.12, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1H-indol-7-yl)-2-phenylpiperidin-4-amine;5-chloro-2-phenyl-1H-indol-7-amine is sourced from PubChem (CID 68799190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).