(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine

C42H38ClN7O2 — CID 161039310

IUPAC(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine
SMILESC.NCc1ccccc1.O=C(c1ccc(CCc2ccccc2)nc1)c1c[nH]c2ncccc12.O=C(c1ccc(Cl)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H17N3O.C13H8ClN3O.C7H9N.CH4/c25-20(19-14-24-21-18(19)7-4-12-22-21)16-9-11-17(23-13-16)10-8-15-5-2-1-3-6-15;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;8-6-7-4-2-1-3-5-7;/h1-7,9,11-14H,8,10H2,(H,22,24);1-7H,(H,15,17);1-5H,6,8H2;1H4
InChIKeyUARDNPWJNMBDJB-UHFFFAOYSA-N
MW708.27 g/mol
LogP8.60
Rot. Bonds8

About (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine

(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine (PubChem CID 161039310) has the molecular formula C42H38ClN7O2 and a molecular weight of 708.27 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine
PubChem CID161039310
Molecular FormulaC42H38ClN7O2
Molecular Weight708.27 g/mol
Exact Mass707.28
IUPAC Name(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine
SMILESC.NCc1ccccc1.O=C(c1ccc(CCc2ccccc2)nc1)c1c[nH]c2ncccc12.O=C(c1ccc(Cl)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H17N3O.C13H8ClN3O.C7H9N.CH4/c25-20(19-14-24-21-18(19)7-4-12-22-21)16-9-11-17(23-13-16)10-8-15-5-2-1-3-6-15;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;8-6-7-4-2-1-3-5-7;/h1-7,9,11-14H,8,10H2,(H,22,24);1-7H,(H,15,17);1-5H,6,8H2;1H4
InChIKeyUARDNPWJNMBDJB-UHFFFAOYSA-N
XLogP8.60
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.27
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?
The IUPAC name of (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine (CID 161039310) is (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?
The canonical SMILES for (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine is C.NCc1ccccc1.O=C(c1ccc(CCc2ccccc2)nc1)c1c[nH]c2ncccc12.O=C(c1ccc(Cl)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?
The InChIKey is UARDNPWJNMBDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O.C13H8ClN3O.C7H9N.CH4/c25-20(19-14-24-21-18(19)7-4-12-22-21)16-9-11-17(23-13-16)10-8-15-5-2-1-3-6-15;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;8-6-7-4-2-1-3-5-7;/h1-7,9,11-14H,8,10H2,(H,22,24);1-7H,(H,15,17);1-5H,6,8H2;1H4.
What are the key properties of (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine?
(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine has a molecular weight of 708.27 g/mol, XLogP of 8.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;[6-(2-phenylethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine is sourced from PubChem (CID 161039310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).