(1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine

C21H18ClN3 — CID 99645783

IUPAC(1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine
SMILESClc1nccc2cc([C@H](NCc3ccccc3)c3ccccc3)[nH]c12
InChIInChI=1S/C21H18ClN3/c22-21-20-17(11-12-23-21)13-18(25-20)19(16-9-5-2-6-10-16)24-14-15-7-3-1-4-8-15/h1-13,19,24-25H,14H2/t19-/m1/s1
InChIKeyADJNMTMTGQXWTJ-LJQANCHMSA-N
MW347.85 g/mol
LogP5.10
Rot. Bonds5

About (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine

(1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine (PubChem CID 99645783) has the molecular formula C21H18ClN3 and a molecular weight of 347.85 g/mol. Its IUPAC name is (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine
PubChem CID99645783
Molecular FormulaC21H18ClN3
Molecular Weight347.85 g/mol
Exact Mass347.12
IUPAC Name(1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine
SMILESClc1nccc2cc([C@H](NCc3ccccc3)c3ccccc3)[nH]c12
InChIInChI=1S/C21H18ClN3/c22-21-20-17(11-12-23-21)13-18(25-20)19(16-9-5-2-6-10-16)24-14-15-7-3-1-4-8-15/h1-13,19,24-25H,14H2/t19-/m1/s1
InChIKeyADJNMTMTGQXWTJ-LJQANCHMSA-N
XLogP5.10
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine?
The IUPAC name of (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine (CID 99645783) is (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine.
What is the SMILES notation for (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine?
The canonical SMILES for (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine is Clc1nccc2cc([C@H](NCc3ccccc3)c3ccccc3)[nH]c12.
What is the InChIKey of (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine?
The InChIKey is ADJNMTMTGQXWTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClN3/c22-21-20-17(11-12-23-21)13-18(25-20)19(16-9-5-2-6-10-16)24-14-15-7-3-1-4-8-15/h1-13,19,24-25H,14H2/t19-/m1/s1.
What are the key properties of (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine?
(1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine has a molecular weight of 347.85 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-1-phenylmethanamine is sourced from PubChem (CID 99645783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).